1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one

C25H23F2NO — CID 176969393

IUPAC1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one
SMILESCC1(C2=CC3C=C3C=C2)C=CC(N2CCC(c3ccc(F)c(F)c3)CC2=O)=CC1
InChIInChI=1S/C25H23F2NO/c1-25(20-4-2-16-12-19(16)13-20)9-6-21(7-10-25)28-11-8-18(15-24(28)29)17-3-5-22(26)23(27)14-17/h2-7,9,12-14,18-19H,8,10-11,15H2,1H3
InChIKeyNBADTAOURFVOCU-UHFFFAOYSA-N
MW391.46 g/mol
LogP5.57
Rot. Bonds3

About 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one

1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one (PubChem CID 176969393) has the molecular formula C25H23F2NO and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one
PubChem CID176969393
Molecular FormulaC25H23F2NO
Molecular Weight391.46 g/mol
Exact Mass391.17
IUPAC Name1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one
SMILESCC1(C2=CC3C=C3C=C2)C=CC(N2CCC(c3ccc(F)c(F)c3)CC2=O)=CC1
InChIInChI=1S/C25H23F2NO/c1-25(20-4-2-16-12-19(16)13-20)9-6-21(7-10-25)28-11-8-18(15-24(28)29)17-3-5-22(26)23(27)14-17/h2-7,9,12-14,18-19H,8,10-11,15H2,1H3
InChIKeyNBADTAOURFVOCU-UHFFFAOYSA-N
XLogP5.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one with MolForge

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Related Compounds

[(1S)-2-(4-fluorophenyl)cyclopropyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 57618995
3-[2-(3,4-Difluorophenyl)ethyl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 45175800
3-[3-(2-Fluorophenyl)propanoyl]-9-methyl-3,9-diazaspiro[5.6]dodecane
CID 56740269
4-(4-Fluorophenyl)-1-(1-phenylethyl)piperidin-2-one
CID 22603711
2,2-Difluoro-3-(4-phenylcyclohexyl)-1-piperidin-1-ylpropan-1-one
CID 134849891
5-(2-Fluorophenyl)-1-methylpiperidin-2-one
CID 165415831
5-(4-Fluorophenyl)-1-methylpiperidin-2-one
CID 165415839
1-[(2,2-Diphenylcyclopropyl)carbonyl]piperidine
CID 3904254
2-allyl-9-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
CID 72922695
1,3-Diethyl-4-methyl-4,6-diphenyl-3,4-dihydro-1h-pyridin-2-one
CID 3760324
3-[2-(2,6-Difluorophenyl)ethyl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 45226209
3-(2-fluorophenyl)-N-methyl-N-(1-methyl-4-piperidinyl)-3-phenylpropanamide
CID 45594373

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one?
The IUPAC name of 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one (CID 176969393) is 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one.
What is the SMILES notation for 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one?
The canonical SMILES for 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one is CC1(C2=CC3C=C3C=C2)C=CC(N2CCC(c3ccc(F)c(F)c3)CC2=O)=CC1.
What is the InChIKey of 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one?
The InChIKey is NBADTAOURFVOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO/c1-25(20-4-2-16-12-19(16)13-20)9-6-21(7-10-25)28-11-8-18(15-24(28)29)17-3-5-22(26)23(27)14-17/h2-7,9,12-14,18-19H,8,10-11,15H2,1H3.
What are the key properties of 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one?
1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one has a molecular weight of 391.46 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one is sourced from PubChem (CID 176969393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).