(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

C31H36ClFN6O3 — CID 11979131

IUPAC(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
SMILESCC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C1=O
InChIInChI=1S/C31H36ClFN6O3/c1-31(2,3)17-38-16-23-19(12-24(32)28-22(23)14-34-36-28)11-20(29(38)41)13-26(40)37-9-7-21(8-10-37)39-15-18-5-4-6-25(33)27(18)35-30(39)42/h4-6,12,14,20-21H,7-11,13,15-17H2,1-3H3,(H,34,36)(H,35,42)/t20-/m0/s1
InChIKeyMVICWJOQCVNZTD-FQEVSTJZSA-N
MW595.12 g/mol
LogP5.33
Rot. Bonds4

About (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

(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 (PubChem CID 11979131) has the molecular formula C31H36ClFN6O3 and a molecular weight of 595.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11979131
Molecular FormulaC31H36ClFN6O3
Molecular Weight595.12 g/mol
Exact Mass594.25
IUPAC Name(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
SMILESCC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C1=O
InChIInChI=1S/C31H36ClFN6O3/c1-31(2,3)17-38-16-23-19(12-24(32)28-22(23)14-34-36-28)11-20(29(38)41)13-26(40)37-9-7-21(8-10-37)39-15-18-5-4-6-25(33)27(18)35-30(39)42/h4-6,12,14,20-21H,7-11,13,15-17H2,1-3H3,(H,34,36)(H,35,42)/t20-/m0/s1
InChIKeyMVICWJOQCVNZTD-FQEVSTJZSA-N
XLogP5.33
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.12
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 11308219
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
CID 11977643
CID 11977643
(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
(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
(2S)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 57404534
CID 11977740
CID 11977740
N-[(7R)-9-[2-(dimethylamino)ethyl]-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11977970
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C1=O.
What is the InChIKey of (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?
The InChIKey is MVICWJOQCVNZTD-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H36ClFN6O3/c1-31(2,3)17-38-16-23-19(12-24(32)28-22(23)14-34-36-28)11-20(29(38)41)13-26(40)37-9-7-21(8-10-37)39-15-18-5-4-6-25(33)27(18)35-30(39)42/h4-6,12,14,20-21H,7-11,13,15-17H2,1-3H3,(H,34,36)(H,35,42)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 595.12 g/mol, XLogP of 5.33, 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-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is sourced from PubChem (CID 11979131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).