Structural Complex
Chemical ID: A1E6R
IUPAC Name: (3~{S})-~{N}-(cyclopropylmethyl)-5-methyl-4-oxidanylidene-3-[[5-(phenylmethyl)-4~{H}-1,2,4-triazol-3-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCC1CC1)c1ccc2c(c1)NC(=O)[C@@H](NC(=O)c1nnc(Cc3ccccc3)[nH]1)CO2
InChI: InChI=1S/C24H24N6O4/c31-22(25-12-15-6-7-15)16-8-9-19-17(11-16)26-23(32)18(13-34-19)27-24(33)21-28-20(29-30-21)10-14-4-2-1-3-5-14/h1-5,8-9,11,15,18H,6-7,10,12-13H2,(H,25,31)(H,26,32)(H,27,33)(H,28,29,30)/t18-/m0/s1
InChI Key: UQCQSBSDOYXQEQ-SFHVURJKSA-N
Physiochemical Descriptor:
Formula: C25 H26 N6 O4
Molecular weight: 474.512
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{S})-~{N}-(cyclopropylmethyl)-5-methyl-4-oxidanylidene-3-[[5-(phenylmethyl)-4~{H}-1,2,4-triazol-3-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H26N6O4/c1-31-19-12-17(23(32)26-13-16-7-8-16)9-10-20(19)35-14-18(25(31)34)27-24(33)22-28-21(29-30-22)11-15-5-3-2-4-6-15/h2-6,9-10,12,16,18H,7-8,11,13-14H2,1H3,(H,26,32)(H,27,33)(H,28,29,30)/t18-/m0/s1
InChIKey InChI 1.06 WQWSZRUYTVBUNS-SFHVURJKSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C(=O)[C@H](COc2ccc(cc12)C(=O)NCC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
SMILES CACTVS 3.385 CN1C(=O)[CH](COc2ccc(cc12)C(=O)NCC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C(=O)NCC5CC5
SMILES OpenEye OEToolkits 2.0.7 CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C(=O)NCC5CC5
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