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

C33H33ClFN5O — CID 10289816

IUPAC4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESCc1cn(CCCC2=Cc3cc(Cl)ccc3[C@@H](C3CCN(C(=O)Nc4ccc(F)cc4)CC3)c3ncccc32)cn1
InChIInChI=1S/C33H33ClFN5O/c1-22-20-39(21-37-22)15-3-4-24-18-25-19-26(34)6-11-29(25)31(32-30(24)5-2-14-36-32)23-12-16-40(17-13-23)33(41)38-28-9-7-27(35)8-10-28/h2,5-11,14,18-21,23,31H,3-4,12-13,15-17H2,1H3,(H,38,41)/t31-/m1/s1
InChIKeyUAIQWYZIQSSPKP-WJOKGBTCSA-N
MW570.11 g/mol
LogP7.79
Rot. Bonds6

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

4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 10289816) has the molecular formula C33H33ClFN5O and a molecular weight of 570.11 g/mol. Its IUPAC name is 4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
PubChem CID10289816
Molecular FormulaC33H33ClFN5O
Molecular Weight570.11 g/mol
Exact Mass569.24
IUPAC Name4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESCc1cn(CCCC2=Cc3cc(Cl)ccc3[C@@H](C3CCN(C(=O)Nc4ccc(F)cc4)CC3)c3ncccc32)cn1
InChIInChI=1S/C33H33ClFN5O/c1-22-20-39(21-37-22)15-3-4-24-18-25-19-26(34)6-11-29(25)31(32-30(24)5-2-14-36-32)23-12-16-40(17-13-23)33(41)38-28-9-7-27(35)8-10-28/h2,5-11,14,18-21,23,31H,3-4,12-13,15-17H2,1H3,(H,38,41)/t31-/m1/s1
InChIKeyUAIQWYZIQSSPKP-WJOKGBTCSA-N
XLogP7.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide (CID 10289816) is 4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide is Cc1cn(CCCC2=Cc3cc(Cl)ccc3[C@@H](C3CCN(C(=O)Nc4ccc(F)cc4)CC3)c3ncccc32)cn1.
What is the InChIKey of 4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is UAIQWYZIQSSPKP-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33ClFN5O/c1-22-20-39(21-37-22)15-3-4-24-18-25-19-26(34)6-11-29(25)31(32-30(24)5-2-14-36-32)23-12-16-40(17-13-23)33(41)38-28-9-7-27(35)8-10-28/h2,5-11,14,18-21,23,31H,3-4,12-13,15-17H2,1H3,(H,38,41)/t31-/m1/s1.
What are the key properties of 4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 570.11 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 10289816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).