4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide

C25H31FN4O — CID 58940736

IUPAC4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN(c2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C25H31FN4O/c26-21-5-7-22(8-6-21)27-25(31)30-16-14-29(15-17-30)24-9-4-19-10-12-28(23-2-1-3-23)13-11-20(19)18-24/h4-9,18,23H,1-3,10-17H2,(H,27,31)
InChIKeyBMHQNSAPRCQNAK-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.13
Rot. Bonds3

About 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide

4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 58940736) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID58940736
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN(c2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C25H31FN4O/c26-21-5-7-22(8-6-21)27-25(31)30-16-14-29(15-17-30)24-9-4-19-10-12-28(23-2-1-3-23)13-11-20(19)18-24/h4-9,18,23H,1-3,10-17H2,(H,27,31)
InChIKeyBMHQNSAPRCQNAK-UHFFFAOYSA-N
XLogP4.13
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide
CID 58940722
[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 58940770
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69451741
[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 69453174
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 69184943
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
CID 162731180
1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylurea;hydrochloride
CID 44529387
N-(4-acetamidophenyl)-4-cyclopropylpiperazine-1-carboxamide
CID 113103473
4-(3-fluorophenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 113114501
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69181366

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 58940736) is 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CCN(c2ccc3c(c2)CCN(C2CCC2)CC3)CC1.
What is the InChIKey of 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is BMHQNSAPRCQNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c26-21-5-7-22(8-6-21)27-25(31)30-16-14-29(15-17-30)24-9-4-19-10-12-28(23-2-1-3-23)13-11-20(19)18-24/h4-9,18,23H,1-3,10-17H2,(H,27,31).
What are the key properties of 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58940736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).