2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C29H30F2N4O3 — CID 175003799

IUPAC2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCc2c(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CCCCC5)CC4)c3)[nH]c3cc(F)cc1c23
InChIInChI=1S/C29H30F2N4O3/c30-19-15-22-25-20(8-9-32-27(22)36)26(33-24(25)16-19)18-6-7-23(31)21(14-18)29(38)35-12-10-34(11-13-35)28(37)17-4-2-1-3-5-17/h6-7,14-17,33H,1-5,8-13H2,(H,32,36)
InChIKeyJBZJIOSOZDHQNS-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.26
Rot. Bonds3

About 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 175003799) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID175003799
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCc2c(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CCCCC5)CC4)c3)[nH]c3cc(F)cc1c23
InChIInChI=1S/C29H30F2N4O3/c30-19-15-22-25-20(8-9-32-27(22)36)26(33-24(25)16-19)18-6-7-23(31)21(14-18)29(38)35-12-10-34(11-13-35)28(37)17-4-2-1-3-5-17/h6-7,14-17,33H,1-5,8-13H2,(H,32,36)
InChIKeyJBZJIOSOZDHQNS-UHFFFAOYSA-N
XLogP4.26
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

8-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 69323817
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
[4-(5-amino-2-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 61107768
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-fluoro-4-(4-fluorophenyl)benzamide
CID 86944988
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119316403
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-1-(2-fluoro-5-methylphenyl)ethanone
CID 110366873
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095
[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 47067209
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 175003799) is 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1NCCc2c(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CCCCC5)CC4)c3)[nH]c3cc(F)cc1c23.
What is the InChIKey of 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is JBZJIOSOZDHQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c30-19-15-22-25-20(8-9-32-27(22)36)26(33-24(25)16-19)18-6-7-23(31)21(14-18)29(38)35-12-10-34(11-13-35)28(37)17-4-2-1-3-5-17/h6-7,14-17,33H,1-5,8-13H2,(H,32,36).
What are the key properties of 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 520.58 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 175003799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).