(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid

C26H29ClFN3O4 — CID 59880687

IUPAC(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(F)cnc32)CCN1C(=O)OC1CCCCC1
InChIInChI=1S/C26H29ClFN3O4/c27-18-8-9-21-16(12-18)6-7-17-13-19(28)14-29-23(17)24(21)30-10-11-31(22(15-30)25(32)33)26(34)35-20-4-2-1-3-5-20/h8-9,12-14,20,22,24H,1-7,10-11,15H2,(H,32,33)/t22-,24?/m1/s1
InChIKeyIIGUZISEMNCONH-LETIRJCYSA-N
MW501.99 g/mol
LogP4.60
Rot. Bonds3

About (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid

(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid (PubChem CID 59880687) has the molecular formula C26H29ClFN3O4 and a molecular weight of 501.99 g/mol. Its IUPAC name is (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid
PubChem CID59880687
Molecular FormulaC26H29ClFN3O4
Molecular Weight501.99 g/mol
Exact Mass501.18
IUPAC Name(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(F)cnc32)CCN1C(=O)OC1CCCCC1
InChIInChI=1S/C26H29ClFN3O4/c27-18-8-9-21-16(12-18)6-7-17-13-19(28)14-29-23(17)24(21)30-10-11-31(22(15-30)25(32)33)26(34)35-20-4-2-1-3-5-20/h8-9,12-14,20,22,24H,1-7,10-11,15H2,(H,32,33)/t22-,24?/m1/s1
InChIKeyIIGUZISEMNCONH-LETIRJCYSA-N
XLogP4.60
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(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]-1-methylpiperazin-2-yl]ethanone
CID 59880935
cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate
CID 10312716
(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 59880638
cyclohexyl 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)piperazine-1-carboxylate
CID 142002883
(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 18712876
cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate
CID 10240247
cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]carbamoyl]piperazine-1-carboxylate
CID 10122260
cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane
CID 159418816
sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate
CID 160679803
1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 10283786
cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 59884621
(2R)-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-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate
CID 160566870

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid (CID 59880687) is (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid is O=C(O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(F)cnc32)CCN1C(=O)OC1CCCCC1.
What is the InChIKey of (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is IIGUZISEMNCONH-LETIRJCYSA-N. The full InChI is InChI=1S/C26H29ClFN3O4/c27-18-8-9-21-16(12-18)6-7-17-13-19(28)14-29-23(17)24(21)30-10-11-31(22(15-30)25(32)33)26(34)35-20-4-2-1-3-5-20/h8-9,12-14,20,22,24H,1-7,10-11,15H2,(H,32,33)/t22-,24?/m1/s1.
What are the key properties of (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid?
(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 501.99 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 59880687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).