N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

C27H28FN5O2 — CID 126479012

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)NC(=O)c1ccccc1N2
InChIInChI=1S/C27H28FN5O2/c28-21-7-2-4-9-25(21)33-16-14-32(15-17-33)13-5-12-29-26(34)19-10-11-23-24(18-19)31-27(35)20-6-1-3-8-22(20)30-23/h1-4,6-11,18,30H,5,12-17H2,(H,29,34)(H,31,35)
InChIKeyLVOYCXFJBDXYAG-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.08
Rot. Bonds6

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 126479012) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID126479012
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)NC(=O)c1ccccc1N2
InChIInChI=1S/C27H28FN5O2/c28-21-7-2-4-9-25(21)33-16-14-32(15-17-33)13-5-12-29-26(34)19-10-11-23-24(18-19)31-27(35)20-6-1-3-8-22(20)30-23/h1-4,6-11,18,30H,5,12-17H2,(H,29,34)(H,31,35)
InChIKeyLVOYCXFJBDXYAG-UHFFFAOYSA-N
XLogP4.08
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (CID 126479012) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)NC(=O)c1ccccc1N2.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is LVOYCXFJBDXYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c28-21-7-2-4-9-25(21)33-16-14-32(15-17-33)13-5-12-29-26(34)19-10-11-23-24(18-19)31-27(35)20-6-1-3-8-22(20)30-23/h1-4,6-11,18,30H,5,12-17H2,(H,29,34)(H,31,35).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 126479012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).