1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone

C32H30ClFN4O — CID 59677577

IUPAC1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)c2ncccc21
InChIInChI=1S/C32H30ClFN4O/c1-21-35-13-16-38(21)20-25-18-24-19-26(33)6-9-28(24)31(32-29(25)3-2-12-36-32)23-10-14-37(15-11-23)30(39)17-22-4-7-27(34)8-5-22/h2-9,12-13,16,18-19,23,31H,10-11,14-15,17,20H2,1H3
InChIKeyPVYRGTRGIJUNAS-UHFFFAOYSA-N
MW541.07 g/mol
LogP6.55
Rot. Bonds5

About 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 59677577) has the molecular formula C32H30ClFN4O and a molecular weight of 541.07 g/mol. Its IUPAC name is 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID59677577
Molecular FormulaC32H30ClFN4O
Molecular Weight541.07 g/mol
Exact Mass540.21
IUPAC Name1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)c2ncccc21
InChIInChI=1S/C32H30ClFN4O/c1-21-35-13-16-38(21)20-25-18-24-19-26(33)6-9-28(24)31(32-29(25)3-2-12-36-32)23-10-14-37(15-11-23)30(39)17-22-4-7-27(34)8-5-22/h2-9,12-13,16,18-19,23,31H,10-11,14-15,17,20H2,1H3
InChIKeyPVYRGTRGIJUNAS-UHFFFAOYSA-N
XLogP6.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 59677577) is 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)c2ncccc21.
What is the InChIKey of 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is PVYRGTRGIJUNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O/c1-21-35-13-16-38(21)20-25-18-24-19-26(33)6-9-28(24)31(32-29(25)3-2-12-36-32)23-10-14-37(15-11-23)30(39)17-22-4-7-27(34)8-5-22/h2-9,12-13,16,18-19,23,31H,10-11,14-15,17,20H2,1H3.
What are the key properties of 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 541.07 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 59677577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).