[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

C27H33FN6O — CID 166402719

IUPAC[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
SMILESCN(C)Cc1ccc(N2CCN(C(=O)c3nc(-c4ccc(F)cc4)n4c3CCCCC4)CC2)nc1
InChIInChI=1S/C27H33FN6O/c1-31(2)19-20-7-12-24(29-18-20)32-14-16-33(17-15-32)27(35)25-23-6-4-3-5-13-34(23)26(30-25)21-8-10-22(28)11-9-21/h7-12,18H,3-6,13-17,19H2,1-2H3
InChIKeyYFNJYCIGWQVTGB-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.83
Rot. Bonds5

About [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

[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 (PubChem CID 166402719) has the molecular formula C27H33FN6O and a molecular weight of 476.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166402719
Molecular FormulaC27H33FN6O
Molecular Weight476.60 g/mol
Exact Mass476.27
IUPAC Name[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
SMILESCN(C)Cc1ccc(N2CCN(C(=O)c3nc(-c4ccc(F)cc4)n4c3CCCCC4)CC2)nc1
InChIInChI=1S/C27H33FN6O/c1-31(2)19-20-7-12-24(29-18-20)32-14-16-33(17-15-32)27(35)25-23-6-4-3-5-13-34(23)26(30-25)21-8-10-22(28)11-9-21/h7-12,18H,3-6,13-17,19H2,1-2H3
InChIKeyYFNJYCIGWQVTGB-UHFFFAOYSA-N
XLogP3.83
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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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-(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
[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
azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55628775
N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide
CID 166402695
[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 166235300
(7-chloro-8-methylquinolin-3-yl)-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone
CID 166402725
1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone
CID 126798913
[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
[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone
CID 166207538
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone
CID 166402728
1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 166010057

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)Cc1ccc(N2CCN(C(=O)c3nc(-c4ccc(F)cc4)n4c3CCCCC4)CC2)nc1.
What is the InChIKey of [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?
The InChIKey is YFNJYCIGWQVTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O/c1-31(2)19-20-7-12-24(29-18-20)32-14-16-33(17-15-32)27(35)25-23-6-4-3-5-13-34(23)26(30-25)21-8-10-22(28)11-9-21/h7-12,18H,3-6,13-17,19H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 476.60 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166402719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).