[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C25H26FN5O3 — CID 46275111

IUPAC[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1nc(-c2cccc(F)c2)n2c1CCCCC2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H26FN5O3/c26-19-6-4-5-18(17-19)24-27-23(22-7-2-1-3-12-30(22)24)25(32)29-15-13-28(14-16-29)20-8-10-21(11-9-20)31(33)34/h4-6,8-11,17H,1-3,7,12-16H2
InChIKeyFOASGQYLIZEYIR-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.29
Rot. Bonds4

About [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 46275111) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID46275111
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1nc(-c2cccc(F)c2)n2c1CCCCC2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H26FN5O3/c26-19-6-4-5-18(17-19)24-27-23(22-7-2-1-3-12-30(22)24)25(32)29-15-13-28(14-16-29)20-8-10-21(11-9-20)31(33)34/h4-6,8-11,17H,1-3,7,12-16H2
InChIKeyFOASGQYLIZEYIR-UHFFFAOYSA-N
XLogP4.29
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 46404443
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
CID 22551154
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
CID 22551225
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904924
N-(2,3-dimethylcyclohexyl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904958
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3434426
[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
CID 166402719
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
[4-(4-nitrophenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 9033193
1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905371

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 46275111) is [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1nc(-c2cccc(F)c2)n2c1CCCCC2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is FOASGQYLIZEYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c26-19-6-4-5-18(17-19)24-27-23(22-7-2-1-3-12-30(22)24)25(32)29-15-13-28(14-16-29)20-8-10-21(11-9-20)31(33)34/h4-6,8-11,17H,1-3,7,12-16H2.
What are the key properties of [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 463.51 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46275111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).