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

C29H26ClF4N5O3 — CID 11977740

IUPAC(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-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(c2cc3cccc(F)c3[nH]c2=O)CC1
InChIInChI=1S/C29H26ClF4N5O3/c30-22-10-17-8-18(28(42)39(14-29(32,33)34)13-21(17)20-12-35-37-26(20)22)11-24(40)38-6-4-15(5-7-38)19-9-16-2-1-3-23(31)25(16)36-27(19)41/h1-3,9-10,12,15,18H,4-8,11,13-14H2,(H,35,37)(H,36,41)/t18-/m0/s1
InChIKeyUURYPVBRRAPKHX-SFHVURJKSA-N
MW604.00 g/mol
LogP5.06
Rot. Bonds4

About (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-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-(8-fluoro-2-oxo-1H-quinolin-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 11977740) has the molecular formula C29H26ClF4N5O3 and a molecular weight of 604.00 g/mol. Its IUPAC name is (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-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-(8-fluoro-2-oxo-1H-quinolin-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 CID11977740
Molecular FormulaC29H26ClF4N5O3
Molecular Weight604.00 g/mol
Exact Mass603.17
IUPAC Name(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-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(c2cc3cccc(F)c3[nH]c2=O)CC1
InChIInChI=1S/C29H26ClF4N5O3/c30-22-10-17-8-18(28(42)39(14-29(32,33)34)13-21(17)20-12-35-37-26(20)22)11-24(40)38-6-4-15(5-7-38)19-9-16-2-1-3-23(31)25(16)36-27(19)41/h1-3,9-10,12,15,18H,4-8,11,13-14H2,(H,35,37)(H,36,41)/t18-/m0/s1
InChIKeyUURYPVBRRAPKHX-SFHVURJKSA-N
XLogP5.06
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.00
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-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-(8-fluoro-2-oxo-1H-quinolin-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-(8-fluoro-2-oxo-1H-quinolin-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 11977740) is (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-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-(8-fluoro-2-oxo-1H-quinolin-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-(8-fluoro-2-oxo-1H-quinolin-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(c2cc3cccc(F)c3[nH]c2=O)CC1.
What is the InChIKey of (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-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 UURYPVBRRAPKHX-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26ClF4N5O3/c30-22-10-17-8-18(28(42)39(14-29(32,33)34)13-21(17)20-12-35-37-26(20)22)11-24(40)38-6-4-15(5-7-38)19-9-16-2-1-3-23(31)25(16)36-27(19)41/h1-3,9-10,12,15,18H,4-8,11,13-14H2,(H,35,37)(H,36,41)/t18-/m0/s1.
What are the key properties of (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-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-(8-fluoro-2-oxo-1H-quinolin-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 604.00 g/mol, XLogP of 5.06, 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-(8-fluoro-2-oxo-1H-quinolin-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 11977740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).