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

C32H35ClFN5O3 — CID 59731892

IUPAC(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
SMILESCC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C1=O
InChIInChI=1S/C32H35ClFN5O3/c1-32(2,3)17-39-16-24-20(13-25(33)29-23(24)15-35-37-29)11-21(31(39)42)14-27(40)38-9-7-18(8-10-38)22-12-19-5-4-6-26(34)28(19)36-30(22)41/h4-6,12-13,15,18,21H,7-11,14,16-17H2,1-3H3,(H,35,37)(H,36,41)/t21-/m0/s1
InChIKeyUYCCVBOWGPTSDN-NRFANRHFSA-N
MW592.12 g/mol
LogP5.54
Rot. Bonds4

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

(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (PubChem CID 59731892) has the molecular formula C32H35ClFN5O3 and a molecular weight of 592.12 g/mol. Its IUPAC name is (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one.

Molecular Properties

Compound Name(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
PubChem CID59731892
Molecular FormulaC32H35ClFN5O3
Molecular Weight592.12 g/mol
Exact Mass591.24
IUPAC Name(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
SMILESCC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C1=O
InChIInChI=1S/C32H35ClFN5O3/c1-32(2,3)17-39-16-24-20(13-25(33)29-23(24)15-35-37-29)11-21(31(39)42)14-27(40)38-9-7-18(8-10-38)22-12-19-5-4-6-26(34)28(19)36-30(22)41/h4-6,12-13,15,18,21H,7-11,14,16-17H2,1-3H3,(H,35,37)(H,36,41)/t21-/m0/s1
InChIKeyUYCCVBOWGPTSDN-NRFANRHFSA-N
XLogP5.54
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The IUPAC name of (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (CID 59731892) is (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one.
What is the SMILES notation for (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The canonical SMILES for (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is CC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C1=O.
What is the InChIKey of (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The InChIKey is UYCCVBOWGPTSDN-NRFANRHFSA-N. The full InChI is InChI=1S/C32H35ClFN5O3/c1-32(2,3)17-39-16-24-20(13-25(33)29-23(24)15-35-37-29)11-21(31(39)42)14-27(40)38-9-7-18(8-10-38)22-12-19-5-4-6-26(34)28(19)36-30(22)41/h4-6,12-13,15,18,21H,7-11,14,16-17H2,1-3H3,(H,35,37)(H,36,41)/t21-/m0/s1.
What are the key properties of (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one has a molecular weight of 592.12 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is sourced from PubChem (CID 59731892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).