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

C31H34ClF3N6O4 — CID 68965530

IUPAC4-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
SMILESCOCn1ncc2c3c(cc(Cl)c21)CC(CC(=O)N1CCC(N2CCc4ccccc4NC2=O)CC1)C(=O)N(CC(F)(F)F)C3
InChIInChI=1S/C31H34ClF3N6O4/c1-45-18-41-28-23(15-36-41)24-16-39(17-31(33,34)35)29(43)21(12-20(24)13-25(28)32)14-27(42)38-9-7-22(8-10-38)40-11-6-19-4-2-3-5-26(19)37-30(40)44/h2-5,13,15,21-22H,6-12,14,16-18H2,1H3,(H,37,44)
InChIKeyCBKVZMXPZXYYRC-UHFFFAOYSA-N
MW647.10 g/mol
LogP4.83
Rot. Bonds6

About 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

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 (PubChem CID 68965530) has the molecular formula C31H34ClF3N6O4 and a molecular weight of 647.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID68965530
Molecular FormulaC31H34ClF3N6O4
Molecular Weight647.10 g/mol
Exact Mass646.23
IUPAC Name4-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
SMILESCOCn1ncc2c3c(cc(Cl)c21)CC(CC(=O)N1CCC(N2CCc4ccccc4NC2=O)CC1)C(=O)N(CC(F)(F)F)C3
InChIInChI=1S/C31H34ClF3N6O4/c1-45-18-41-28-23(15-36-41)24-16-39(17-31(33,34)35)29(43)21(12-20(24)13-25(28)32)14-27(42)38-9-7-22(8-10-38)40-11-6-19-4-2-3-5-26(19)37-30(40)44/h2-5,13,15,21-22H,6-12,14,16-18H2,1H3,(H,37,44)
InChIKeyCBKVZMXPZXYYRC-UHFFFAOYSA-N
XLogP4.83
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.10
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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-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
(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
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
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
(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
(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
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
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
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
(5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one
CID 25207607

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCn1ncc2c3c(cc(Cl)c21)CC(CC(=O)N1CCC(N2CCc4ccccc4NC2=O)CC1)C(=O)N(CC(F)(F)F)C3.
What is the InChIKey of 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?
The InChIKey is CBKVZMXPZXYYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N6O4/c1-45-18-41-28-23(15-36-41)24-16-39(17-31(33,34)35)29(43)21(12-20(24)13-25(28)32)14-27(42)38-9-7-22(8-10-38)40-11-6-19-4-2-3-5-26(19)37-30(40)44/h2-5,13,15,21-22H,6-12,14,16-18H2,1H3,(H,37,44).
What are the key properties of 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?
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 has a molecular weight of 647.10 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68965530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).