[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone

C29H34ClFN6O — CID 59880931

IUPAC[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3)C2)cn1
InChIInChI=1S/C29H34ClFN6O/c1-19-14-35(18-34-19)15-20-3-2-9-37(16-20)29(38)26-17-36(10-8-32-26)28-25-7-6-23(30)11-21(25)4-5-22-12-24(31)13-33-27(22)28/h6-7,11-14,18,20,26,28,32H,2-5,8-10,15-17H2,1H3/t20-,26+,28-/m0/s1
InChIKeyLERFRMDBZDHWIC-GFNGZDJJSA-N
MW537.08 g/mol
LogP3.78
Rot. Bonds4

About [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone

[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 59880931) has the molecular formula C29H34ClFN6O and a molecular weight of 537.08 g/mol. Its IUPAC name is [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
PubChem CID59880931
Molecular FormulaC29H34ClFN6O
Molecular Weight537.08 g/mol
Exact Mass536.25
IUPAC Name[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3)C2)cn1
InChIInChI=1S/C29H34ClFN6O/c1-19-14-35(18-34-19)15-20-3-2-9-37(16-20)29(38)26-17-36(10-8-32-26)28-25-7-6-23(30)11-21(25)4-5-22-12-24(31)13-33-27(22)28/h6-7,11-14,18,20,26,28,32H,2-5,8-10,15-17H2,1H3/t20-,26+,28-/m0/s1
InChIKeyLERFRMDBZDHWIC-GFNGZDJJSA-N
XLogP3.78
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.08
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 9809959
3-(4-Chloro-phenyl)-N-[2-(1H-imidazol-4-yl)-ethyl]-N-methyl-3-pyridin-2-yl-propionamide
CID 10270424
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
4-[(11S)-8-Chloro-6-[(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-N-(4-cyanophenyl)-1-piperazinecarboxamide
CID 46231823
MAT-POS-61f37a1a-13
CID 156906257
(2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide
CID 11399390
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 44406950
1-(5-(4-Chlorophenyl)-6-(2-chloropyridin-4-yl)pyrazin-2-yl)-4-(ethylamino)piperidine-4-carboxamide
CID 44576685
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
CID 44576717
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide
CID 10694111
N-[3-(4-Chloro-phenyl)-3-pyridin-2-yl-propyl]-3-(1H-imidazol-4-yl)-N-methyl-propionamide
CID 23562985
4-(3-Bromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)-N1-cyclohexyl-N2-[2-(1H-imidazol-5-yl)ethyl]-1,2-piperazinedicarboxamide
CID 44407105

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone (CID 59880931) is [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone is Cc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3)C2)cn1.
What is the InChIKey of [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is LERFRMDBZDHWIC-GFNGZDJJSA-N. The full InChI is InChI=1S/C29H34ClFN6O/c1-19-14-35(18-34-19)15-20-3-2-9-37(16-20)29(38)26-17-36(10-8-32-26)28-25-7-6-23(30)11-21(25)4-5-22-12-24(31)13-33-27(22)28/h6-7,11-14,18,20,26,28,32H,2-5,8-10,15-17H2,1H3/t20-,26+,28-/m0/s1.
What are the key properties of [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 537.08 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59880931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).