4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide

C31H30ClFN6O — CID 10239786

IUPAC4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCc1nccn1CCC1=Cc2cc(Cl)ccc2C(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ncccc21
InChIInChI=1S/C31H30ClFN6O/c1-21-34-12-14-37(21)13-10-22-19-23-20-24(32)4-9-28(23)30(29-27(22)3-2-11-35-29)38-15-17-39(18-16-38)31(40)36-26-7-5-25(33)6-8-26/h2-9,11-12,14,19-20,30H,10,13,15-18H2,1H3,(H,36,40)
InChIKeyVKWCAXSQCSPSEV-UHFFFAOYSA-N
MW557.07 g/mol
LogP6.26
Rot. Bonds5

About 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide

4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 10239786) has the molecular formula C31H30ClFN6O and a molecular weight of 557.07 g/mol. Its IUPAC name is 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID10239786
Molecular FormulaC31H30ClFN6O
Molecular Weight557.07 g/mol
Exact Mass556.22
IUPAC Name4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCc1nccn1CCC1=Cc2cc(Cl)ccc2C(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ncccc21
InChIInChI=1S/C31H30ClFN6O/c1-21-34-12-14-37(21)13-10-22-19-23-20-24(32)4-9-28(23)30(29-27(22)3-2-11-35-29)38-15-17-39(18-16-38)31(40)36-26-7-5-25(33)6-8-26/h2-9,11-12,14,19-20,30H,10,13,15-18H2,1H3,(H,36,40)
InChIKeyVKWCAXSQCSPSEV-UHFFFAOYSA-N
XLogP6.26
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 10239786) is 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is Cc1nccn1CCC1=Cc2cc(Cl)ccc2C(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ncccc21.
What is the InChIKey of 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is VKWCAXSQCSPSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O/c1-21-34-12-14-37(21)13-10-22-19-23-20-24(32)4-9-28(23)30(29-27(22)3-2-11-35-29)38-15-17-39(18-16-38)31(40)36-26-7-5-25(33)6-8-26/h2-9,11-12,14,19-20,30H,10,13,15-18H2,1H3,(H,36,40).
What are the key properties of 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 557.07 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10239786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).