N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

C27H28ClN5O2 — CID 122176317

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)NC(=O)c1ccccc1N2
InChIInChI=1S/C27H28ClN5O2/c28-20-5-3-6-21(18-20)33-15-13-32(14-16-33)12-4-11-29-26(34)19-9-10-24-25(17-19)31-27(35)22-7-1-2-8-23(22)30-24/h1-3,5-10,17-18,30H,4,11-16H2,(H,29,34)(H,31,35)
InChIKeyCKFTYJXKIDPBHX-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.59
Rot. Bonds6

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 122176317) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID122176317
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)NC(=O)c1ccccc1N2
InChIInChI=1S/C27H28ClN5O2/c28-20-5-3-6-21(18-20)33-15-13-32(14-16-33)12-4-11-29-26(34)19-9-10-24-25(17-19)31-27(35)22-7-1-2-8-23(22)30-24/h1-3,5-10,17-18,30H,4,11-16H2,(H,29,34)(H,31,35)
InChIKeyCKFTYJXKIDPBHX-UHFFFAOYSA-N
XLogP4.59
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 126479012
N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3616347
6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 45272086
2,5-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224466
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 121020861
N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3583370
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885137
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
(6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751434
3,4-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzamide
CID 42273536
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3,4-difluorobenzamide
CID 42273607

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (CID 122176317) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)NC(=O)c1ccccc1N2.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is CKFTYJXKIDPBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c28-20-5-3-6-21(18-20)33-15-13-32(14-16-33)12-4-11-29-26(34)19-9-10-24-25(17-19)31-27(35)22-7-1-2-8-23(22)30-24/h1-3,5-10,17-18,30H,4,11-16H2,(H,29,34)(H,31,35).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 490.01 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 122176317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).