3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide

C74H66Cl2N10O6 — CID 87914434

IUPAC3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide
SMILESCOc1cccc(C2(c3ccccc3)NC(NC(=O)C(C)C)C(=O)Nc3ccccc32)c1.NC(=O)c1ccncc1C1NC(c2ccccc2)(c2cccc(Cl)c2)c2ccccc2NC1=O.NC1NC(c2ccccc2)(c2cccc(Cl)c2)c2ccccc2NC1=O
InChIInChI=1S/C27H21ClN4O2.C26H27N3O3.C21H18ClN3O/c28-19-10-6-9-18(15-19)27(17-7-2-1-3-8-17)22-11-4-5-12-23(22)31-26(34)24(32-27)21-16-30-14-13-20(21)25(29)33;1-17(2)24(30)28-23-25(31)27-22-15-8-7-14-21(22)26(29-23,18-10-5-4-6-11-18)19-12-9-13-20(16-19)32-3;22-16-10-6-9-15(13-16)21(14-7-2-1-3-8-14)17-11-4-5-12-18(17)24-20(26)19(23)25-21/h1-16,24,32H,(H2,29,33)(H,31,34);4-17,23,29H,1-3H3,(H,27,31)(H,28,30);1-13,19,25H,23H2,(H,24,26)
InChIKeyKPXQCJVFLNAWDD-UHFFFAOYSA-N
MW1262.31 g/mol
LogP11.49
Rot. Bonds11

About 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide

3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide (PubChem CID 87914434) has the molecular formula C74H66Cl2N10O6 and a molecular weight of 1262.31 g/mol. Its IUPAC name is 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide
PubChem CID87914434
Molecular FormulaC74H66Cl2N10O6
Molecular Weight1262.31 g/mol
Exact Mass1260.45
IUPAC Name3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide
SMILESCOc1cccc(C2(c3ccccc3)NC(NC(=O)C(C)C)C(=O)Nc3ccccc32)c1.NC(=O)c1ccncc1C1NC(c2ccccc2)(c2cccc(Cl)c2)c2ccccc2NC1=O.NC1NC(c2ccccc2)(c2cccc(Cl)c2)c2ccccc2NC1=O
InChIInChI=1S/C27H21ClN4O2.C26H27N3O3.C21H18ClN3O/c28-19-10-6-9-18(15-19)27(17-7-2-1-3-8-17)22-11-4-5-12-23(22)31-26(34)24(32-27)21-16-30-14-13-20(21)25(29)33;1-17(2)24(30)28-23-25(31)27-22-15-8-7-14-21(22)26(29-23,18-10-5-4-6-11-18)19-12-9-13-20(16-19)32-3;22-16-10-6-9-15(13-16)21(14-7-2-1-3-8-14)17-11-4-5-12-18(17)24-20(26)19(23)25-21/h1-16,24,32H,(H2,29,33)(H,31,34);4-17,23,29H,1-3H3,(H,27,31)(H,28,30);1-13,19,25H,23H2,(H,24,26)
InChIKeyKPXQCJVFLNAWDD-UHFFFAOYSA-N
XLogP11.49
TPSA243.72 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001262.31
LogP ≤ 511.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide?
The IUPAC name of 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide (CID 87914434) is 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide.
What is the SMILES notation for 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide?
The canonical SMILES for 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide is COc1cccc(C2(c3ccccc3)NC(NC(=O)C(C)C)C(=O)Nc3ccccc32)c1.NC(=O)c1ccncc1C1NC(c2ccccc2)(c2cccc(Cl)c2)c2ccccc2NC1=O.NC1NC(c2ccccc2)(c2cccc(Cl)c2)c2ccccc2NC1=O.
What is the InChIKey of 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide?
The InChIKey is KPXQCJVFLNAWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2.C26H27N3O3.C21H18ClN3O/c28-19-10-6-9-18(15-19)27(17-7-2-1-3-8-17)22-11-4-5-12-23(22)31-26(34)24(32-27)21-16-30-14-13-20(21)25(29)33;1-17(2)24(30)28-23-25(31)27-22-15-8-7-14-21(22)26(29-23,18-10-5-4-6-11-18)19-12-9-13-20(16-19)32-3;22-16-10-6-9-15(13-16)21(14-7-2-1-3-8-14)17-11-4-5-12-18(17)24-20(26)19(23)25-21/h1-16,24,32H,(H2,29,33)(H,31,34);4-17,23,29H,1-3H3,(H,27,31)(H,28,30);1-13,19,25H,23H2,(H,24,26).
What are the key properties of 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide?
3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide has a molecular weight of 1262.31 g/mol, XLogP of 11.49, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-chlorophenyl)-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-2-one;3-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide;N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 87914434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).