1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide

C50H38Cl3N3O6 — CID 174291020

IUPAC1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide
SMILESC1=CNc2ccccc2C=N1.Cc1ccc(C(=O)O)cc1C(=O)O.O=C(C1=c2ccc3c(c2CCC1)CC=c1ccccc1=3)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C32H22Cl3NO2.C9H8N2.C9H8O4/c33-20-16-28(30(35)29(34)17-20)32(38)36-21-11-8-19(9-12-21)31(37)27-7-3-6-23-25-13-10-18-4-1-2-5-22(18)24(25)14-15-26(23)27;1-2-4-9-8(3-1)7-10-5-6-11-9;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-2,4-5,8-12,14-17H,3,6-7,13H2,(H,36,38);1-7,11H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyNLIXXONLXZKCIK-UHFFFAOYSA-N
MW883.23 g/mol
LogP10.29
Rot. Bonds6

About 1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide

1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide (PubChem CID 174291020) has the molecular formula C50H38Cl3N3O6 and a molecular weight of 883.23 g/mol. Its IUPAC name is 1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide
PubChem CID174291020
Molecular FormulaC50H38Cl3N3O6
Molecular Weight883.23 g/mol
Exact Mass881.18
IUPAC Name1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide
SMILESC1=CNc2ccccc2C=N1.Cc1ccc(C(=O)O)cc1C(=O)O.O=C(C1=c2ccc3c(c2CCC1)CC=c1ccccc1=3)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C32H22Cl3NO2.C9H8N2.C9H8O4/c33-20-16-28(30(35)29(34)17-20)32(38)36-21-11-8-19(9-12-21)31(37)27-7-3-6-23-25-13-10-18-4-1-2-5-22(18)24(25)14-15-26(23)27;1-2-4-9-8(3-1)7-10-5-6-11-9;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-2,4-5,8-12,14-17H,3,6-7,13H2,(H,36,38);1-7,11H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyNLIXXONLXZKCIK-UHFFFAOYSA-N
XLogP10.29
TPSA145.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.23
LogP ≤ 510.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide
CID 174412438
2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid
CID 174294905
(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine
CID 174360514
[2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone
CID 174326576
N-[4-(2-amino-2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]-3,5-dichlorobenzamide
CID 174347072
N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide
CID 174298810
2-(dimethylamino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
CID 174298809
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
CID 174410310
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 82877012
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate
CID 174294144
5-[(2,5-dichlorobenzoyl)amino]-2-methylbenzoic acid
CID 63653152
[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate
CID 174294145

Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide?
The IUPAC name of 1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide (CID 174291020) is 1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide is C1=CNc2ccccc2C=N1.Cc1ccc(C(=O)O)cc1C(=O)O.O=C(C1=c2ccc3c(c2CCC1)CC=c1ccccc1=3)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2Cl)cc1.
What is the InChIKey of 1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide?
The InChIKey is NLIXXONLXZKCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl3NO2.C9H8N2.C9H8O4/c33-20-16-28(30(35)29(34)17-20)32(38)36-21-11-8-19(9-12-21)31(37)27-7-3-6-23-25-13-10-18-4-1-2-5-22(18)24(25)14-15-26(23)27;1-2-4-9-8(3-1)7-10-5-6-11-9;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-2,4-5,8-12,14-17H,3,6-7,13H2,(H,36,38);1-7,11H;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide?
1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide has a molecular weight of 883.23 g/mol, XLogP of 10.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepine;4-methylbenzene-1,3-dicarboxylic acid;2,3,5-trichloro-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 174291020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).