(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

C30H32ClF3N6O3 — CID 154557105

IUPAC(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
SMILESO=C(C[C@@H]1CCc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C30H32ClF3N6O3/c31-24-13-19-5-6-20(28(42)39(17-30(32,33)34)16-23(19)22-15-35-37-27(22)24)14-26(41)38-10-8-21(9-11-38)40-12-7-18-3-1-2-4-25(18)36-29(40)43/h1-4,13,15,20-21H,5-12,14,16-17H2,(H,35,37)(H,36,43)/t20-/m0/s1
InChIKeyJOQYUFOWIMFSDB-FQEVSTJZSA-N
MW617.07 g/mol
LogP5.14
Rot. Bonds4

About (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

(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 (PubChem CID 154557105) has the molecular formula C30H32ClF3N6O3 and a molecular weight of 617.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154557105
Molecular FormulaC30H32ClF3N6O3
Molecular Weight617.07 g/mol
Exact Mass616.22
IUPAC Name(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
SMILESO=C(C[C@@H]1CCc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C30H32ClF3N6O3/c31-24-13-19-5-6-20(28(42)39(17-30(32,33)34)16-23(19)22-15-35-37-27(22)24)14-26(41)38-10-8-21(9-11-38)40-12-7-18-3-1-2-4-25(18)36-29(40)43/h1-4,13,15,20-21H,5-12,14,16-17H2,(H,35,37)(H,36,43)/t20-/m0/s1
InChIKeyJOQYUFOWIMFSDB-FQEVSTJZSA-N
XLogP5.14
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.07
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 143228188
(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-1,6,7,10-tetrahydroimidazo[4,5-i][2]benzazepin-8-one
CID 164609291
(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
4-chloro-3-(methoxymethyl)-7-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-7,10-dihydro-6H-pyrazolo[3,4-i][2]benzazepin-8-one
CID 68965530
4-chloro-7-[2-[4-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 91521446
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
3-[1-[2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetyl]piperidin-4-yl]-1-phenylimidazolidine-2,4-dione
CID 11978315
(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-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid
CID 143576985
[(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
(12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 143228091
4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 66686521

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@@H]1CCc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of (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?
The InChIKey is JOQYUFOWIMFSDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32ClF3N6O3/c31-24-13-19-5-6-20(28(42)39(17-30(32,33)34)16-23(19)22-15-35-37-27(22)24)14-26(41)38-10-8-21(9-11-38)40-12-7-18-3-1-2-4-25(18)36-29(40)43/h1-4,13,15,20-21H,5-12,14,16-17H2,(H,35,37)(H,36,43)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 617.07 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154557105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).