Structural Complex
Chemical ID: A1EOL
IUPAC Name: ~{N}-[5-bromanyl-1-[(4-fluorophenyl)methyl]-4-methyl-2-oxidanylidene-pyridin-3-yl]cycloheptanecarboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cccn(Cc2ccccc2)c1=O)C1CCCCCC1
InChI: InChI=1S/C20H24N2O2/c23-19(17-11-6-1-2-7-12-17)21-18-13-8-14-22(20(18)24)15-16-9-4-3-5-10-16/h3-5,8-10,13-14,17H,1-2,6-7,11-12,15H2,(H,21,23)
InChI Key: MDULYILGCMTPIQ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C21 H24 Br F N2 O2
Molecular weight: 435.330
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 27
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[5-bromanyl-1-[(4-fluorophenyl)methyl]-4-methyl-2-oxidanylidene-pyridin-3-yl]cycloheptanecarboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H24BrFN2O2/c1-14-18(22)13-25(12-15-8-10-17(23)11-9-15)21(27)19(14)24-20(26)16-6-4-2-3-5-7-16/h8-11,13,16H,2-7,12H2,1H3,(H,24,26)
InChIKey InChI 1.06 NSGDYZCDUPSTQT-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC1=C(NC(=O)C2CCCCCC2)C(=O)N(Cc3ccc(F)cc3)C=C1Br
SMILES CACTVS 3.385 CC1=C(NC(=O)C2CCCCCC2)C(=O)N(Cc3ccc(F)cc3)C=C1Br
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1=C(C(=O)N(C=C1Br)Cc2ccc(cc2)F)NC(=O)C3CCCCCC3
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(=O)N(C=C1Br)Cc2ccc(cc2)F)NC(=O)C3CCCCCC3
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