(10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid

C28H22Cl2N2O4 — CID 24738985

IUPAC(10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid
SMILESO=C(O)C1=C[C@@H]2c3ccccc3N(C(=O)c3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3)CCC2C1
InChIInChI=1S/C28H22Cl2N2O4/c29-19-7-10-24(30)23(15-19)26(33)31-20-8-5-16(6-9-20)27(34)32-12-11-17-13-18(28(35)36)14-22(17)21-3-1-2-4-25(21)32/h1-10,14-15,17,22H,11-13H2,(H,31,33)(H,35,36)/t17?,22-/m0/s1
InChIKeyNPXFUPCTFBVKBG-UGNFMNBCSA-N
MW521.40 g/mol
LogP6.41
Rot. Bonds4

About (10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid

(10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid (PubChem CID 24738985) has the molecular formula C28H22Cl2N2O4 and a molecular weight of 521.40 g/mol. Its IUPAC name is (10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid.

Molecular Properties

Compound Name(10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid
PubChem CID24738985
Molecular FormulaC28H22Cl2N2O4
Molecular Weight521.40 g/mol
Exact Mass520.10
IUPAC Name(10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid
SMILESO=C(O)C1=C[C@@H]2c3ccccc3N(C(=O)c3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3)CCC2C1
InChIInChI=1S/C28H22Cl2N2O4/c29-19-7-10-24(30)23(15-19)26(33)31-20-8-5-16(6-9-20)27(34)32-12-11-17-13-18(28(35)36)14-22(17)21-3-1-2-4-25(21)32/h1-10,14-15,17,22H,11-13H2,(H,31,33)(H,35,36)/t17?,22-/m0/s1
InChIKeyNPXFUPCTFBVKBG-UGNFMNBCSA-N
XLogP6.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 57071075
N-[4-[6-chloro-4-(methylamino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2-methylbenzamide
CID 57135530
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
CID 10837161
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 176507654
2,4-dichloro-N-[4-(6H-phenanthridine-5-carbonyl)phenyl]benzamide
CID 70059373
2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide
CID 67624349
[1-[4-[(2-methylbenzoyl)amino]benzoyl]-3,4-dihydro-2H-quinolin-4-yl] acetate
CID 19607914
N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 171725244
N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide
CID 19608024
N-[4-(5-benzamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 70062128
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
N-[4-[(5R)-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 51397025

Frequently Asked Questions

What is the IUPAC name of (10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid?
The IUPAC name of (10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid (CID 24738985) is (10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid.
What is the SMILES notation for (10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid?
The canonical SMILES for (10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid is O=C(O)C1=C[C@@H]2c3ccccc3N(C(=O)c3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3)CCC2C1.
What is the InChIKey of (10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid?
The InChIKey is NPXFUPCTFBVKBG-UGNFMNBCSA-N. The full InChI is InChI=1S/C28H22Cl2N2O4/c29-19-7-10-24(30)23(15-19)26(33)31-20-8-5-16(6-9-20)27(34)32-12-11-17-13-18(28(35)36)14-22(17)21-3-1-2-4-25(21)32/h1-10,14-15,17,22H,11-13H2,(H,31,33)(H,35,36)/t17?,22-/m0/s1.
What are the key properties of (10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid?
(10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid has a molecular weight of 521.40 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid is sourced from PubChem (CID 24738985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).