2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide

C37H45Cl2N5O5 — CID 18917384

IUPAC2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(CC(=O)N2CCN(CC(O)CNC(C)C)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C37H45Cl2N5O5/c1-24(2)40-22-28(45)23-42-15-17-43(18-16-42)35(46)19-25-7-6-14-44(33-13-10-26(38)20-31(25)33)37(48)30-12-11-27(21-34(30)49-3)41-36(47)29-8-4-5-9-32(29)39/h4-5,8-13,20-21,24-25,28,40,45H,6-7,14-19,22-23H2,1-3H3,(H,41,47)
InChIKeyUEXOCPDKHVTAQV-UHFFFAOYSA-N
MW710.70 g/mol
LogP5.67
Rot. Bonds11

About 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide

2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide (PubChem CID 18917384) has the molecular formula C37H45Cl2N5O5 and a molecular weight of 710.70 g/mol. Its IUPAC name is 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
PubChem CID18917384
Molecular FormulaC37H45Cl2N5O5
Molecular Weight710.70 g/mol
Exact Mass709.28
IUPAC Name2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(CC(=O)N2CCN(CC(O)CNC(C)C)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C37H45Cl2N5O5/c1-24(2)40-22-28(45)23-42-15-17-43(18-16-42)35(46)19-25-7-6-14-44(33-13-10-26(38)20-31(25)33)37(48)30-12-11-27(21-34(30)49-3)41-36(47)29-8-4-5-9-32(29)39/h4-5,8-13,20-21,24-25,28,40,45H,6-7,14-19,22-23H2,1-3H3,(H,41,47)
InChIKeyUEXOCPDKHVTAQV-UHFFFAOYSA-N
XLogP5.67
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.70
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide with MolForge

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Related Compounds

2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
CID 87713940
N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide
CID 19795893
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-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 18001045
[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
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
2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide
CID 19958378
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-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 18917429
2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride
CID 69144026
N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 18917203
methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
CID 22903502

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide (CID 18917384) is 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide is COc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(CC(=O)N2CCN(CC(O)CNC(C)C)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?
The InChIKey is UEXOCPDKHVTAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45Cl2N5O5/c1-24(2)40-22-28(45)23-42-15-17-43(18-16-42)35(46)19-25-7-6-14-44(33-13-10-26(38)20-31(25)33)37(48)30-12-11-27(21-34(30)49-3)41-36(47)29-8-4-5-9-32(29)39/h4-5,8-13,20-21,24-25,28,40,45H,6-7,14-19,22-23H2,1-3H3,(H,41,47).
What are the key properties of 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?
2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide has a molecular weight of 710.70 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide is sourced from PubChem (CID 18917384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).