Structural Complex
Chemical ID: X5I
IUPAC Name: (6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1COc2ccc(-c3cnc4ccccn34)nc2N1C[C@H]1CCCCCN1
InChI: InChI=1S/C21H23N5O2/c27-20-14-28-18-9-8-16(17-12-23-19-7-3-5-11-25(17)19)24-21(18)26(20)13-15-6-2-1-4-10-22-15/h3,5,7-9,11-12,15,22H,1-2,4,6,10,13-14H2/t15-/m1/s1
InChI Key: YYCHTNBYNGXUNO-OAHLLOKOSA-N
Physiochemical Descriptor:
Formula: C21 H23 N5 O2
Molecular weight: 377.440
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 3
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 12.01 (6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
OpenEye OEToolkits 2.0.7 4-[[(2~{R})-azepan-2-yl]methyl]-6-imidazo[1,2-a]pyridin-3-yl-pyrido[3,2-b][1,4]oxazin-3-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C1COc2ccc(nc2N1CC1CCCCCN1)c1cnc2ccccn21
InChI InChI 1.06 InChI=1S/C21H23N5O2/c27-20-14-28-18-9-8-16(17-12-23-19-7-3-5-11-25(17)19)24-21(18)26(20)13-15-6-2-1-4-10-22-15/h3,5,7-9,11-12,15,22H,1-2,4,6,10,13-14H2/t15-/m1/s1
InChIKey InChI 1.06 YYCHTNBYNGXUNO-OAHLLOKOSA-N
SMILES_CANONICAL CACTVS 3.385 O=C1COc2ccc(nc2N1C[C@H]3CCCCCN3)c4cnc5ccccn45
SMILES CACTVS 3.385 O=C1COc2ccc(nc2N1C[CH]3CCCCCN3)c4cnc5ccccn45
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccn2c(c1)ncc2c3ccc4c(n3)N(C(=O)CO4)C[C@H]5CCCCCN5
SMILES OpenEye OEToolkits 2.0.7 c1ccn2c(c1)ncc2c3ccc4c(n3)N(C(=O)CO4)CC5CCCCCN5
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