Structural Complex
Chemical ID: A1DMB
IUPAC Name: (6P)-6-(1-{1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)-2H-1,4-benzoxazin-3(4H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1COc2ccc(-c3cn(C4CCN(CCc5ccnc6cccnc56)CC4)nn3)cc2N1
InChI: InChI=1S/C25H25N7O2/c33-24-16-34-23-4-3-18(14-21(23)28-24)22-15-32(30-29-22)19-7-12-31(13-8-19)11-6-17-5-10-26-20-2-1-9-27-25(17)20/h1-5,9-10,14-15,19H,6-8,11-13,16H2,(H,28,33)
InChI Key: CZHUIBZENQHRKI-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H26 F N7 O3
Molecular weight: 503.528
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 (6P)-6-(1-{1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 3.1.0.0 6-[1-[1-[2-(3-fluoranyl-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-1,2,3-triazol-4-yl]-4~{H}-1,4-benzoxazin-3-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 COc1nc2c(cc1)ncc(F)c2CCN1CCC(CC1)n1cc(nn1)c1ccc2OCC(=O)Nc2c1
InChI InChI 1.06 InChI=1S/C26H26FN7O3/c1-36-25-5-3-20-26(30-25)18(19(27)13-28-20)8-11-33-9-6-17(7-10-33)34-14-22(31-32-34)16-2-4-23-21(12-16)29-24(35)15-37-23/h2-5,12-14,17H,6-11,15H2,1H3,(H,29,35)
InChIKey InChI 1.06 XNAYNSGJXZWWKI-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc2ncc(F)c(CCN3CCC(CC3)n4cc(nn4)c5ccc6OCC(=O)Nc6c5)c2n1
SMILES CACTVS 3.385 COc1ccc2ncc(F)c(CCN3CCC(CC3)n4cc(nn4)c5ccc6OCC(=O)Nc6c5)c2n1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 COc1ccc2c(n1)c(c(cn2)F)CCN3CCC(CC3)n4cc(nn4)c5ccc6c(c5)NC(=O)CO6
SMILES OpenEye OEToolkits 3.1.0.0 COc1ccc2c(n1)c(c(cn2)F)CCN3CCC(CC3)n4cc(nn4)c5ccc6c(c5)NC(=O)CO6
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