N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide

C28H30ClN3O3 — CID 70061668

IUPACN-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCC(N(C)C)Cc2cc(Cl)ccc21
InChIInChI=1S/C28H30ClN3O3/c1-18-7-5-6-8-23(18)27(33)30-21-10-11-24(26(17-21)35-4)28(34)32-14-13-22(31(2)3)16-19-15-20(29)9-12-25(19)32/h5-12,15,17,22H,13-14,16H2,1-4H3,(H,30,33)
InChIKeyLATSGYCFCUHKKZ-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.43
Rot. Bonds5

About N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide

N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide (PubChem CID 70061668) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
PubChem CID70061668
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC NameN-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCC(N(C)C)Cc2cc(Cl)ccc21
InChIInChI=1S/C28H30ClN3O3/c1-18-7-5-6-8-23(18)27(33)30-21-10-11-24(26(17-21)35-4)28(34)32-14-13-22(31(2)3)16-19-15-20(29)9-12-25(19)32/h5-12,15,17,22H,13-14,16H2,1-4H3,(H,30,33)
InChIKeyLATSGYCFCUHKKZ-UHFFFAOYSA-N
XLogP5.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 18917429
[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride
CID 70064855
N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 19795901
N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 18917203
[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride
CID 70058807
N-[4-(7-chloro-4,5-dihydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
CID 131667982
N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
CID 142634292
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-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide
CID 18917221
2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid
CID 67043076
2-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 142567447

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide (CID 70061668) is N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide is COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCC(N(C)C)Cc2cc(Cl)ccc21.
What is the InChIKey of N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
The InChIKey is LATSGYCFCUHKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-18-7-5-6-8-23(18)27(33)30-21-10-11-24(26(17-21)35-4)28(34)32-14-13-22(31(2)3)16-19-15-20(29)9-12-25(19)32/h5-12,15,17,22H,13-14,16H2,1-4H3,(H,30,33).
What are the key properties of N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide has a molecular weight of 492.02 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide is sourced from PubChem (CID 70061668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).