Structural Complex
Chemical ID: A1JZR
IUPAC Name: (3~{S})-3-[(~{Z})-[11-[2,2-bis(fluoranyl)ethyl]-8-chloranyl-3-fluoranyl-5~{H}-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-~{N}-propan-2-yl-pyrrolidine-1-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(c1)N/C(=N\[C@H]1CCNC1)c1ccccc1N2
InChI: InChI=1S/C17H18N4/c1-2-6-14-13(5-1)17(19-12-9-10-18-11-12)21-16-8-4-3-7-15(16)20-14/h1-8,12,18,20H,9-11H2,(H,19,21)/t12-/m0/s1
InChI Key: MXFMEBGHGZIKMS-LBPRGKRZSA-N
Physiochemical Descriptor:
Formula: C23 H25 Cl F3 N5 O
Molecular weight: 479.926
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{S})-3-[(~{Z})-[11-[2,2-bis(fluoranyl)ethyl]-8-chloranyl-3-fluoranyl-5~{H}-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-~{N}-propan-2-yl-pyrrolidine-1-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/m0/s1
InChIKey InChI 1.06 OINGHOPGNMYCAB-INIZCTEOSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)NC(=O)N1CC[C@@H](C1)N=C2Nc3cc(F)ccc3N(CC(F)F)c4ccc(Cl)cc24
SMILES CACTVS 3.385 CC(C)NC(=O)N1CC[CH](C1)N=C2Nc3cc(F)ccc3N(CC(F)F)c4ccc(Cl)cc24
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)NC(=O)N1CC[C@@H](C1)/N=C\2/c3cc(ccc3N(c4ccc(cc4N2)F)CC(F)F)Cl
SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)N1CCC(C1)N=C2c3cc(ccc3N(c4ccc(cc4N2)F)CC(F)F)Cl
Chemical Database Mapping
Database Reference ID
PubChem 137125241
ZINC ZINC000473088484
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