Structural Complex
Chemical ID: A1MCY
IUPAC Name: vornorexant
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccccc1-n1nccn1)N1CCCO[C@H]1Cn1ccc(-c2ccccn2)n1
InChI: InChI=1S/C22H21N7O2/c30-22(17-6-1-2-8-20(17)29-24-11-12-25-29)28-13-5-15-31-21(28)16-27-14-9-19(26-27)18-7-3-4-10-23-18/h1-4,6-12,14,21H,5,13,15-16H2/t21-/m0/s1
InChI Key: NGCAHMZVHJALRK-NRFANRHFSA-N
Physiochemical Descriptor:
Formula: C23 H22 F N7 O2
Molecular weight: 447.465
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 6
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{S})-2-[[3-(5-fluoranylpyridin-2-yl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H22FN7O2/c1-16-3-6-21(31-26-8-9-27-31)18(13-16)23(32)30-10-2-12-33-22(30)15-29-11-7-20(28-29)19-5-4-17(24)14-25-19/h3-9,11,13-14,22H,2,10,12,15H2,1H3/t22-/m0/s1
InChIKey InChI 1.06 AEZZJXJIJFSUEM-QFIPXVFZSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccc(n2nccn2)c(c1)C(=O)N3CCCO[C@H]3Cn4ccc(n4)c5ccc(F)cn5
SMILES CACTVS 3.385 Cc1ccc(n2nccn2)c(c1)C(=O)N3CCCO[CH]3Cn4ccc(n4)c5ccc(F)cn5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)C(=O)N2CCCO[C@H]2Cn3ccc(n3)c4ccc(cn4)F)n5nccn5
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)C(=O)N2CCCOC2Cn3ccc(n3)c4ccc(cn4)F)n5nccn5
Chemical Database Mapping
Database Reference ID
DrugBank DB21483
PubChem 137419776
SureChEMBL SCHEMBL20653866
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