[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid

C14H12ClF3N4O3 — CID 90114224

IUPAC[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid
SMILESO=C(O)N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C14H12ClF3N4O3/c15-9-1-6-2-10(20-13(24)25)12(23)22(5-14(16,17)18)4-8(6)7-3-19-21-11(7)9/h1,3,10,20H,2,4-5H2,(H,19,21)(H,24,25)/t10-/m1/s1
InChIKeyKAKSWNSKDTZXGB-SNVBAGLBSA-N
MW376.72 g/mol
LogP2.30
Rot. Bonds2

About [(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid

[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid (PubChem CID 90114224) has the molecular formula C14H12ClF3N4O3 and a molecular weight of 376.72 g/mol. Its IUPAC name is [(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid.

Molecular Properties

Compound Name[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid
PubChem CID90114224
Molecular FormulaC14H12ClF3N4O3
Molecular Weight376.72 g/mol
Exact Mass376.06
IUPAC Name[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid
SMILESO=C(O)N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C14H12ClF3N4O3/c15-9-1-6-2-10(20-13(24)25)12(23)22(5-14(16,17)18)4-8(6)7-3-19-21-11(7)9/h1,3,10,20H,2,4-5H2,(H,19,21)(H,24,25)/t10-/m1/s1
InChIKeyKAKSWNSKDTZXGB-SNVBAGLBSA-N
XLogP2.30
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid?
The IUPAC name of [(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid (CID 90114224) is [(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid.
What is the SMILES notation for [(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid?
The canonical SMILES for [(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid is O=C(O)N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O.
What is the InChIKey of [(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid?
The InChIKey is KAKSWNSKDTZXGB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H12ClF3N4O3/c15-9-1-6-2-10(20-13(24)25)12(23)22(5-14(16,17)18)4-8(6)7-3-19-21-11(7)9/h1,3,10,20H,2,4-5H2,(H,19,21)(H,24,25)/t10-/m1/s1.
What are the key properties of [(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid?
[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid has a molecular weight of 376.72 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]carbamic acid is sourced from PubChem (CID 90114224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).