(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

C29H27ClF3N5O3 — CID 11977643

IUPAC(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
SMILESO=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C29H27ClF3N5O3/c30-23-11-18-9-19(28(41)38(15-29(31,32)33)14-22(18)21-13-34-36-26(21)23)12-25(39)37-7-5-16(6-8-37)20-10-17-3-1-2-4-24(17)35-27(20)40/h1-4,10-11,13,16,19H,5-9,12,14-15H2,(H,34,36)(H,35,40)/t19-/m0/s1
InChIKeyDOQLEPXLTLHFPU-IBGZPJMESA-N
MW586.01 g/mol
LogP4.92
Rot. Bonds4

About (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (PubChem CID 11977643) has the molecular formula C29H27ClF3N5O3 and a molecular weight of 586.01 g/mol. Its IUPAC name is (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one.

Molecular Properties

Compound Name(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
PubChem CID11977643
Molecular FormulaC29H27ClF3N5O3
Molecular Weight586.01 g/mol
Exact Mass585.18
IUPAC Name(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
SMILESO=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C29H27ClF3N5O3/c30-23-11-18-9-19(28(41)38(15-29(31,32)33)14-22(18)21-13-34-36-26(21)23)12-25(39)37-7-5-16(6-8-37)20-10-17-3-1-2-4-24(17)35-27(20)40/h1-4,10-11,13,16,19H,5-9,12,14-15H2,(H,34,36)(H,35,40)/t19-/m0/s1
InChIKeyDOQLEPXLTLHFPU-IBGZPJMESA-N
XLogP4.92
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.01
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one with MolForge

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Related Compounds

N-(7-chloro-1H-indazol-5-yl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide
CID 11751266
N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11628603
CID 11977527
CID 11977527
(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 11979011
(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 11979131
(S)-4-Chloro-9-neopentyl-7-(2-oxo-2-(4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidin-1-yl)ethyl)-6,7,9,10-tetrahydroazepino[3,4-e]indazol-8(3H)-one
CID 11979133
CID 17751102
CID 17751102
CID 11977740
CID 11977740
N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11979010
CID 23658195
CID 23658195
CID 23658240
CID 23658240
(S)-4-Chloro-7-(2-(4-(8-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)piperidin-1-yl)-2-oxoethyl)-9-neopentyl-6,7,9,10-tetrahydroazepino[3,4-e]indazol-8(3H)-one
CID 59731892

Frequently Asked Questions

What is the IUPAC name of (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The IUPAC name of (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (CID 11977643) is (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one.
What is the SMILES notation for (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The canonical SMILES for (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The InChIKey is DOQLEPXLTLHFPU-IBGZPJMESA-N. The full InChI is InChI=1S/C29H27ClF3N5O3/c30-23-11-18-9-19(28(41)38(15-29(31,32)33)14-22(18)21-13-34-36-26(21)23)12-25(39)37-7-5-16(6-8-37)20-10-17-3-1-2-4-24(17)35-27(20)40/h1-4,10-11,13,16,19H,5-9,12,14-15H2,(H,34,36)(H,35,40)/t19-/m0/s1.
What are the key properties of (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one has a molecular weight of 586.01 g/mol, XLogP of 4.92, 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-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is sourced from PubChem (CID 11977643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).