(7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

C29H29ClF4N6O3 — CID 23658240

IUPAC(7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-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(N2CCc3cccc(F)c3NC2=O)CC1
InChIInChI=1S/C29H29ClF4N6O3/c30-22-11-17-10-18(27(42)39(15-29(32,33)34)14-21(17)20-13-35-37-26(20)22)12-24(41)38-7-5-19(6-8-38)40-9-4-16-2-1-3-23(31)25(16)36-28(40)43/h1-3,11,13,18-19H,4-10,12,14-15H2,(H,35,37)(H,36,43)/t18-/m0/s1
InChIKeyGVAXLVWGZFNSQX-SFHVURJKSA-N
MW621.04 g/mol
LogP4.89
Rot. Bonds4

About (7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

(7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (PubChem CID 23658240) has the molecular formula C29H29ClF4N6O3 and a molecular weight of 621.04 g/mol. Its IUPAC name is (7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-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-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
PubChem CID23658240
Molecular FormulaC29H29ClF4N6O3
Molecular Weight621.04 g/mol
Exact Mass620.19
IUPAC Name(7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-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(N2CCc3cccc(F)c3NC2=O)CC1
InChIInChI=1S/C29H29ClF4N6O3/c30-22-11-17-10-18(27(42)39(15-29(32,33)34)14-21(17)20-13-35-37-26(20)22)12-24(41)38-7-5-19(6-8-38)40-9-4-16-2-1-3-23(31)25(16)36-28(40)43/h1-3,11,13,18-19H,4-10,12,14-15H2,(H,35,37)(H,36,43)/t18-/m0/s1
InChIKeyGVAXLVWGZFNSQX-SFHVURJKSA-N
XLogP4.89
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.04
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-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-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (CID 23658240) is (7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-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-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-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-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-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(N2CCc3cccc(F)c3NC2=O)CC1.
What is the InChIKey of (7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The InChIKey is GVAXLVWGZFNSQX-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29ClF4N6O3/c30-22-11-17-10-18(27(42)39(15-29(32,33)34)14-21(17)20-13-35-37-26(20)22)12-24(41)38-7-5-19(6-8-38)40-9-4-16-2-1-3-23(31)25(16)36-28(40)43/h1-3,11,13,18-19H,4-10,12,14-15H2,(H,35,37)(H,36,43)/t18-/m0/s1.
What are the key properties of (7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
(7S)-4-chloro-7-[2-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one has a molecular weight of 621.04 g/mol, XLogP of 4.89, 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-[4-(9-fluoro-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is sourced from PubChem (CID 23658240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).