6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one

C27H31FN2O3 — CID 123232203

IUPAC6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one
SMILESCc1ccc2n1C=C(CCCC(=O)N1CCC(C(=O)c3ccc(F)cc3)CC1)CCCC2=O
InChIInChI=1S/C27H31FN2O3/c1-19-8-13-24-25(31)6-2-4-20(18-30(19)24)5-3-7-26(32)29-16-14-22(15-17-29)27(33)21-9-11-23(28)12-10-21/h8-13,18,22H,2-7,14-17H2,1H3
InChIKeyITBFEJWGPNZXCQ-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.43
Rot. Bonds6

About 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one

6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one (PubChem CID 123232203) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one.

Molecular Properties

Compound Name6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one
PubChem CID123232203
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one
SMILESCc1ccc2n1C=C(CCCC(=O)N1CCC(C(=O)c3ccc(F)cc3)CC1)CCCC2=O
InChIInChI=1S/C27H31FN2O3/c1-19-8-13-24-25(31)6-2-4-20(18-30(19)24)5-3-7-26(32)29-16-14-22(15-17-29)27(33)21-9-11-23(28)12-10-21/h8-13,18,22H,2-7,14-17H2,1H3
InChIKeyITBFEJWGPNZXCQ-UHFFFAOYSA-N
XLogP5.43
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-imidazo[1,5-a]azocin-10-one
CID 123418233
7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136929591
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136607500
7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 126682478
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-8-methyl-3H-quinazolin-4-one
CID 136607609
3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
CID 158917912
4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 82486693
6-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 118507414
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-5-(2H-triazol-4-yl)pentan-1-one
CID 75455687
1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136929613
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-(3-fluorobenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 1438163

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one?
The IUPAC name of 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one (CID 123232203) is 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one.
What is the SMILES notation for 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one?
The canonical SMILES for 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one is Cc1ccc2n1C=C(CCCC(=O)N1CCC(C(=O)c3ccc(F)cc3)CC1)CCCC2=O.
What is the InChIKey of 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one?
The InChIKey is ITBFEJWGPNZXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-19-8-13-24-25(31)6-2-4-20(18-30(19)24)5-3-7-26(32)29-16-14-22(15-17-29)27(33)21-9-11-23(28)12-10-21/h8-13,18,22H,2-7,14-17H2,1H3.
What are the key properties of 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one?
6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one has a molecular weight of 450.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one is sourced from PubChem (CID 123232203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).