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

C28H26ClF3N6O3 — CID 11977642

IUPAC(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-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(c2cc3cccnc3[nH]c2=O)CC1
InChIInChI=1S/C28H26ClF3N6O3/c29-22-10-17-8-18(27(41)38(14-28(30,31)32)13-21(17)20-12-34-36-24(20)22)11-23(39)37-6-3-15(4-7-37)19-9-16-2-1-5-33-25(16)35-26(19)40/h1-2,5,9-10,12,15,18H,3-4,6-8,11,13-14H2,(H,34,36)(H,33,35,40)/t18-/m0/s1
InChIKeyBSAZKLVBMIRYTD-SFHVURJKSA-N
MW587.00 g/mol
LogP4.31
Rot. Bonds4

About (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-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-1H-1,8-naphthyridin-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 11977642) has the molecular formula C28H26ClF3N6O3 and a molecular weight of 587.00 g/mol. Its IUPAC name is (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-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-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
PubChem CID11977642
Molecular FormulaC28H26ClF3N6O3
Molecular Weight587.00 g/mol
Exact Mass586.17
IUPAC Name(7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-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(c2cc3cccnc3[nH]c2=O)CC1
InChIInChI=1S/C28H26ClF3N6O3/c29-22-10-17-8-18(27(41)38(14-28(30,31)32)13-21(17)20-12-34-36-24(20)22)11-23(39)37-6-3-15(4-7-37)19-9-16-2-1-5-33-25(16)35-26(19)40/h1-2,5,9-10,12,15,18H,3-4,6-8,11,13-14H2,(H,34,36)(H,33,35,40)/t18-/m0/s1
InChIKeyBSAZKLVBMIRYTD-SFHVURJKSA-N
XLogP4.31
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.00
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-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-1H-1,8-naphthyridin-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-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (CID 11977642) is (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-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-1H-1,8-naphthyridin-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-1H-1,8-naphthyridin-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(c2cc3cccnc3[nH]c2=O)CC1.
What is the InChIKey of (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-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 BSAZKLVBMIRYTD-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26ClF3N6O3/c29-22-10-17-8-18(27(41)38(14-28(30,31)32)13-21(17)20-12-34-36-24(20)22)11-23(39)37-6-3-15(4-7-37)19-9-16-2-1-5-33-25(16)35-26(19)40/h1-2,5,9-10,12,15,18H,3-4,6-8,11,13-14H2,(H,34,36)(H,33,35,40)/t18-/m0/s1.
What are the key properties of (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-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-1H-1,8-naphthyridin-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 587.00 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-chloro-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-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 11977642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).