(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

C29H30ClF3N6O3 — CID 164609291

IUPAC(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
SMILESO=C(C[C@@H]1Cc2cc(Cl)c3nc[nH]c3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C29H30ClF3N6O3/c30-22-12-18-11-19(27(41)38(15-29(31,32)33)14-21(18)25-26(22)35-16-34-25)13-24(40)37-8-6-20(7-9-37)39-10-5-17-3-1-2-4-23(17)36-28(39)42/h1-4,12,16,19-20H,5-11,13-15H2,(H,34,35)(H,36,42)/t19-/m0/s1
InChIKeyLAZILMAWWFHXME-IBGZPJMESA-N
MW603.05 g/mol
LogP4.75
Rot. Bonds4

About (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

(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 (PubChem CID 164609291) has the molecular formula C29H30ClF3N6O3 and a molecular weight of 603.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164609291
Molecular FormulaC29H30ClF3N6O3
Molecular Weight603.05 g/mol
Exact Mass602.20
IUPAC Name(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
SMILESO=C(C[C@@H]1Cc2cc(Cl)c3nc[nH]c3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C29H30ClF3N6O3/c30-22-12-18-11-19(27(41)38(15-29(31,32)33)14-21(18)25-26(22)35-16-34-25)13-24(40)37-8-6-20(7-9-37)39-10-5-17-3-1-2-4-23(17)36-28(39)42/h1-4,12,16,19-20H,5-11,13-15H2,(H,34,35)(H,36,42)/t19-/m0/s1
InChIKeyLAZILMAWWFHXME-IBGZPJMESA-N
XLogP4.75
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.05
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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
(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
(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
(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
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
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-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 143674732
3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 22184595
3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 70991822

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@@H]1Cc2cc(Cl)c3nc[nH]c3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of (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?
The InChIKey is LAZILMAWWFHXME-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30ClF3N6O3/c30-22-12-18-11-19(27(41)38(15-29(31,32)33)14-21(18)25-26(22)35-16-34-25)13-24(40)37-8-6-20(7-9-37)39-10-5-17-3-1-2-4-23(17)36-28(39)42/h1-4,12,16,19-20H,5-11,13-15H2,(H,34,35)(H,36,42)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.05 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164609291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).