Structural Complex
Chemical ID: A1IZN
IUPAC Name: methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCOc1ccc2c(c1)N=C[C@@H]1CCCN1C2=O)Nc1ccc(-c2ccoc2)cc1
InChI: InChI=1S/C26H25N3O4/c30-25(28-20-7-5-18(6-8-20)19-11-14-32-17-19)4-2-13-33-22-9-10-23-24(15-22)27-16-21-3-1-12-29(21)26(23)31/h5-11,14-17,21H,1-4,12-13H2,(H,28,30)/t21-/m0/s1
InChI Key: CLOVJTKJOBDTTM-NRFANRHFSA-N
Physiochemical Descriptor:
Formula: C29 H29 N3 O7
Molecular weight: 531.556
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 methyl 4-[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H29N3O7/c1-36-24-14-22-23(30-16-21-5-3-11-32(21)28(22)34)15-25(24)38-12-4-6-27(33)31-20-9-7-18(8-10-20)19-13-26(39-17-19)29(35)37-2/h7-10,13-17,21H,3-6,11-12H2,1-2H3,(H,31,33)/t21-/m0/s1
InChIKey InChI 1.06 SBCBEBUCXIOICC-NRFANRHFSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N=C[C@@H]5CCCN5C(=O)c4cc3OC)cc2
SMILES CACTVS 3.385 COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N=C[CH]5CCCN5C(=O)c4cc3OC)cc2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N=C[C@@H]5CCCN5C2=O
SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N=CC5CCCN5C2=O
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