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

C32H37ClN4O4 — CID 18917203

IUPACN-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OCCN2CCNCC2)c2cc(Cl)ccc21
InChIInChI=1S/C32H37ClN4O4/c1-22-6-3-4-7-25(22)31(38)35-24-10-11-26(30(21-24)40-2)32(39)37-15-5-8-29(27-20-23(33)9-12-28(27)37)41-19-18-36-16-13-34-14-17-36/h3-4,6-7,9-12,20-21,29,34H,5,8,13-19H2,1-2H3,(H,35,38)
InChIKeyATQJGTGSIDERLW-UHFFFAOYSA-N
MW577.13 g/mol
LogP5.31
Rot. Bonds8

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

N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide (PubChem CID 18917203) has the molecular formula C32H37ClN4O4 and a molecular weight of 577.13 g/mol. Its IUPAC name is N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
PubChem CID18917203
Molecular FormulaC32H37ClN4O4
Molecular Weight577.13 g/mol
Exact Mass576.25
IUPAC NameN-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OCCN2CCNCC2)c2cc(Cl)ccc21
InChIInChI=1S/C32H37ClN4O4/c1-22-6-3-4-7-25(22)31(38)35-24-10-11-26(30(21-24)40-2)32(39)37-15-5-8-29(27-20-23(33)9-12-28(27)37)41-19-18-36-16-13-34-14-17-36/h3-4,6-7,9-12,20-21,29,34H,5,8,13-19H2,1-2H3,(H,35,38)
InChIKeyATQJGTGSIDERLW-UHFFFAOYSA-N
XLogP5.31
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.13
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 18917429
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
[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-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide
CID 18917221
2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride
CID 18917457
N-[4-[7-chloro-5-[2-(propan-2-ylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70064162
[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
methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate
CID 58214882
[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate
CID 59138469
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
N-[4-[7-chloro-5-[hydroxy(methoxy)phosphinothioyl]oxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 16755333
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide (CID 18917203) is N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide is COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OCCN2CCNCC2)c2cc(Cl)ccc21.
What is the InChIKey of N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
The InChIKey is ATQJGTGSIDERLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O4/c1-22-6-3-4-7-25(22)31(38)35-24-10-11-26(30(21-24)40-2)32(39)37-15-5-8-29(27-20-23(33)9-12-28(27)37)41-19-18-36-16-13-34-14-17-36/h3-4,6-7,9-12,20-21,29,34H,5,8,13-19H2,1-2H3,(H,35,38).
What are the key properties of N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide has a molecular weight of 577.13 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide is sourced from PubChem (CID 18917203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).