2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine

C51H45ClN4O4 — CID 174301236

IUPAC2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine
SMILESC1=CNc2ccccc2N=C1.Cc1cc(C(=O)C2Cc3cc(Cl)ccc3-c3ccc4c(c32)CCCC4CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(CN)cc1
InChIInChI=1S/C42H37ClN2O4.C9H8N2/c1-24-19-28(13-18-38(24)45-42(49)36-7-3-2-6-31(36)26-11-9-25(23-44)10-12-26)41(48)37-21-29-20-30(43)14-15-33(29)35-17-16-32-27(22-39(46)47)5-4-8-34(32)40(35)37;1-2-5-9-8(4-1)10-6-3-7-11-9/h2-3,6-7,9-20,27,37H,4-5,8,21-23,44H2,1H3,(H,45,49)(H,46,47);1-7,10H
InChIKeyRFIBHZFICYHHCN-UHFFFAOYSA-N
MW813.40 g/mol
LogP11.44
Rot. Bonds8

About 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine

2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine (PubChem CID 174301236) has the molecular formula C51H45ClN4O4 and a molecular weight of 813.40 g/mol. Its IUPAC name is 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine
PubChem CID174301236
Molecular FormulaC51H45ClN4O4
Molecular Weight813.40 g/mol
Exact Mass812.31
IUPAC Name2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine
SMILESC1=CNc2ccccc2N=C1.Cc1cc(C(=O)C2Cc3cc(Cl)ccc3-c3ccc4c(c32)CCCC4CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(CN)cc1
InChIInChI=1S/C42H37ClN2O4.C9H8N2/c1-24-19-28(13-18-38(24)45-42(49)36-7-3-2-6-31(36)26-11-9-25(23-44)10-12-26)41(48)37-21-29-20-30(43)14-15-33(29)35-17-16-32-27(22-39(46)47)5-4-8-34(32)40(35)37;1-2-5-9-8(4-1)10-6-3-7-11-9/h2-3,6-7,9-20,27,37H,4-5,8,21-23,44H2,1H3,(H,45,49)(H,46,47);1-7,10H
InChIKeyRFIBHZFICYHHCN-UHFFFAOYSA-N
XLogP11.44
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.40
LogP ≤ 511.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine with MolForge

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Related Compounds

2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid
CID 174413970
2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine
CID 174352414
2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
CID 174310594
N-(5-chloro-2-methylphenyl)-2-phenylbenzamide
CID 976295
2-[4-(aminomethyl)phenyl]-N-(5-methyl-2-oxo-1H-pyridin-3-yl)benzamide
CID 166383798
3-(aminomethyl)-N-(4-chloro-2-methylphenyl)benzamide
CID 82546496
N-(4-chloro-2-methylphenyl)-4-phenylbenzamide
CID 19174130
2-[[4-[2-(aminomethyl)phenyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide;2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 160614519
N-(4-chloro-2-methylphenyl)-2-(2,3-dihydro-1H-indol-3-yl)acetamide
CID 80571755
4-(aminomethyl)-N-(4-chloro-2-iodophenyl)benzamide
CID 107625383
4-[[2-chloro-5-(3-chlorophenyl)benzoyl]amino]-3-methylbenzoic acid
CID 78319441
N-(4-chloro-2-phenylmethoxyphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22010907

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine?
The IUPAC name of 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine (CID 174301236) is 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine.
What is the SMILES notation for 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine?
The canonical SMILES for 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine is C1=CNc2ccccc2N=C1.Cc1cc(C(=O)C2Cc3cc(Cl)ccc3-c3ccc4c(c32)CCCC4CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(CN)cc1.
What is the InChIKey of 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine?
The InChIKey is RFIBHZFICYHHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37ClN2O4.C9H8N2/c1-24-19-28(13-18-38(24)45-42(49)36-7-3-2-6-31(36)26-11-9-25(23-44)10-12-26)41(48)37-21-29-20-30(43)14-15-33(29)35-17-16-32-27(22-39(46)47)5-4-8-34(32)40(35)37;1-2-5-9-8(4-1)10-6-3-7-11-9/h2-3,6-7,9-20,27,37H,4-5,8,21-23,44H2,1H3,(H,45,49)(H,46,47);1-7,10H.
What are the key properties of 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine?
2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine has a molecular weight of 813.40 g/mol, XLogP of 11.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine is sourced from PubChem (CID 174301236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).