(10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one

C28H25ClF4N6O3 — CID 143577233

IUPAC(10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one
SMILESO=C(CC12C[C@@H]1c1cc(Cl)c3[nH]ncc3c1CN(CC(F)(F)F)C2=O)N1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1
InChIInChI=1S/C28H25ClF4N6O3/c29-19-8-15-17(16-11-34-36-23(16)19)12-38(13-28(31,32)33)25(41)27(9-18(15)27)10-22(40)37-6-4-14(5-7-37)39-21-3-1-2-20(30)24(21)35-26(39)42/h1-3,8,11,14,18H,4-7,9-10,12-13H2,(H,34,36)(H,35,42)/t18-,27?/m1/s1
InChIKeyFXWKEPYXZNOBQZ-XZATXCMXSA-N
MW604.99 g/mol
LogP4.63
Rot. Bonds4

About (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one

(10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one (PubChem CID 143577233) has the molecular formula C28H25ClF4N6O3 and a molecular weight of 604.99 g/mol. Its IUPAC name is (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one.

Molecular Properties

Compound Name(10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one
PubChem CID143577233
Molecular FormulaC28H25ClF4N6O3
Molecular Weight604.99 g/mol
Exact Mass604.16
IUPAC Name(10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one
SMILESO=C(CC12C[C@@H]1c1cc(Cl)c3[nH]ncc3c1CN(CC(F)(F)F)C2=O)N1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1
InChIInChI=1S/C28H25ClF4N6O3/c29-19-8-15-17(16-11-34-36-23(16)19)12-38(13-28(31,32)33)25(41)27(9-18(15)27)10-22(40)37-6-4-14(5-7-37)39-21-3-1-2-20(30)24(21)35-26(39)42/h1-3,8,11,14,18H,4-7,9-10,12-13H2,(H,34,36)(H,35,42)/t18-,27?/m1/s1
InChIKeyFXWKEPYXZNOBQZ-XZATXCMXSA-N
XLogP4.63
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.99
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one with MolForge

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

Launch Full Analysis

Related Compounds

(10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
CID 162554339
(12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
CID 143576950
(10R)-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
CID 143577147
(10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
CID 143577281
4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 69314248
(12S)-7-chloro-12-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 154557105
(7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one
CID 148810317
(12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 162554341
(4S)-7-chloro-10,10-difluoro-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-3,9-dione
CID 164612132
[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid
CID 90114224
(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 11979245
2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
CID 68892316

Frequently Asked Questions

What is the IUPAC name of (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one?
The IUPAC name of (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one (CID 143577233) is (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one.
What is the SMILES notation for (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one?
The canonical SMILES for (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one is O=C(CC12C[C@@H]1c1cc(Cl)c3[nH]ncc3c1CN(CC(F)(F)F)C2=O)N1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1.
What is the InChIKey of (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one?
The InChIKey is FXWKEPYXZNOBQZ-XZATXCMXSA-N. The full InChI is InChI=1S/C28H25ClF4N6O3/c29-19-8-15-17(16-11-34-36-23(16)19)12-38(13-28(31,32)33)25(41)27(9-18(15)27)10-22(40)37-6-4-14(5-7-37)39-21-3-1-2-20(30)24(21)35-26(39)42/h1-3,8,11,14,18H,4-7,9-10,12-13H2,(H,34,36)(H,35,42)/t18-,27?/m1/s1.
What are the key properties of (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one?
(10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one has a molecular weight of 604.99 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one is sourced from PubChem (CID 143577233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).