Structural Complex
Chemical ID: A1MCK
IUPAC Name: 1-[(2~{S},4~{S})-6-bromanyl-1-(2-chloranylethanoyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2~{H}-quinolin-4-yl]azepan-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCCCN1[C@H]1C[C@@H](c2ccccc2)Nc2ccccc21
InChI: InChI=1S/C21H24N2O/c24-21-13-5-2-8-14-23(21)20-15-19(16-9-3-1-4-10-16)22-18-12-7-6-11-17(18)20/h1,3-4,6-7,9-12,19-20,22H,2,5,8,13-15H2/t19-,20-/m0/s1
InChI Key: JYTMFVQSKFKFCK-PMACEKPBSA-N
Physiochemical Descriptor:
Formula: C26 H30 Br Cl N2 O5
Molecular weight: 565.884
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 0
Rotatable Bonds: 9
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-[(2~{S},4~{S})-6-bromanyl-1-(2-chloranylethanoyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2~{H}-quinolin-4-yl]azepan-2-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H30BrClN2O5/c1-33-22-11-16(12-23(34-2)26(22)35-3)20-14-21(29-10-6-4-5-7-24(29)31)18-13-17(27)8-9-19(18)30(20)25(32)15-28/h8-9,11-13,20-21H,4-7,10,14-15H2,1-3H3/t20-,21-/m0/s1
InChIKey InChI 1.06 MUSBPWNSMLZDCI-SFTDATJTSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc(cc(OC)c1OC)[C@@H]2C[C@H](N3CCCCCC3=O)c4cc(Br)ccc4N2C(=O)CCl
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)[CH]2C[CH](N3CCCCCC3=O)c4cc(Br)ccc4N2C(=O)CCl
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)[C@@H]2C[C@@H](c3cc(ccc3N2C(=O)CCl)Br)N4CCCCCC4=O
SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)C2CC(c3cc(ccc3N2C(=O)CCl)Br)N4CCCCCC4=O
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