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

C28H28ClF3N6O3 — CID 11977527

IUPAC(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-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(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C28H28ClF3N6O3/c29-22-10-17-9-18(26(40)37(15-28(30,31)32)14-21(17)20-12-33-35-25(20)22)11-24(39)36-7-5-19(6-8-36)38-13-16-3-1-2-4-23(16)34-27(38)41/h1-4,10,12,18-19H,5-9,11,13-15H2,(H,33,35)(H,34,41)/t18-/m0/s1
InChIKeyBZGGZTXYNYSIPK-SFHVURJKSA-N
MW589.02 g/mol
LogP4.71
Rot. Bonds4

About (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (PubChem CID 11977527) has the molecular formula C28H28ClF3N6O3 and a molecular weight of 589.02 g/mol. Its IUPAC name is (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-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-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
PubChem CID11977527
Molecular FormulaC28H28ClF3N6O3
Molecular Weight589.02 g/mol
Exact Mass588.19
IUPAC Name(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-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(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C28H28ClF3N6O3/c29-22-10-17-9-18(26(40)37(15-28(30,31)32)14-21(17)20-12-33-35-25(20)22)11-24(39)36-7-5-19(6-8-36)38-13-16-3-1-2-4-23(16)34-27(38)41/h1-4,10,12,18-19H,5-9,11,13-15H2,(H,33,35)(H,34,41)/t18-/m0/s1
InChIKeyBZGGZTXYNYSIPK-SFHVURJKSA-N
XLogP4.71
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.02
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-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-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-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-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (CID 11977527) is (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-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-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-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-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-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(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The InChIKey is BZGGZTXYNYSIPK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28ClF3N6O3/c29-22-10-17-9-18(26(40)37(15-28(30,31)32)14-21(17)20-12-33-35-25(20)22)11-24(39)36-7-5-19(6-8-36)38-13-16-3-1-2-4-23(16)34-27(38)41/h1-4,10,12,18-19H,5-9,11,13-15H2,(H,33,35)(H,34,41)/t18-/m0/s1.
What are the key properties of (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one has a molecular weight of 589.02 g/mol, XLogP of 4.71, 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-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is sourced from PubChem (CID 11977527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).