(3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one

C22H13F3N4O — CID 135831163

IUPAC(3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one
SMILESO=C1Nc2c(C(F)(F)F)cccc2[C@]12Nc1ccccc1-c1nc3ccccc3n12
InChIInChI=1S/C22H13F3N4O/c23-22(24,25)14-8-5-7-13-18(14)27-20(30)21(13)28-15-9-2-1-6-12(15)19-26-16-10-3-4-11-17(16)29(19)21/h1-11,28H,(H,27,30)/t21-/m1/s1
InChIKeyLBGJYVCNBVTCJE-OAQYLSRUSA-N
MW406.37 g/mol
LogP4.80
Rot. Bonds

About (3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one

(3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one (PubChem CID 135831163) has the molecular formula C22H13F3N4O and a molecular weight of 406.37 g/mol. Its IUPAC name is (3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one.

Molecular Properties

Compound Name(3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one
PubChem CID135831163
Molecular FormulaC22H13F3N4O
Molecular Weight406.37 g/mol
Exact Mass406.10
IUPAC Name(3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one
SMILESO=C1Nc2c(C(F)(F)F)cccc2[C@]12Nc1ccccc1-c1nc3ccccc3n12
InChIInChI=1S/C22H13F3N4O/c23-22(24,25)14-8-5-7-13-18(14)27-20(30)21(13)28-15-9-2-1-6-12(15)19-26-16-10-3-4-11-17(16)29(19)21/h1-11,28H,(H,27,30)/t21-/m1/s1
InChIKeyLBGJYVCNBVTCJE-OAQYLSRUSA-N
XLogP4.80
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one?
The IUPAC name of (3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one (CID 135831163) is (3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one.
What is the SMILES notation for (3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one?
The canonical SMILES for (3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one is O=C1Nc2c(C(F)(F)F)cccc2[C@]12Nc1ccccc1-c1nc3ccccc3n12.
What is the InChIKey of (3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one?
The InChIKey is LBGJYVCNBVTCJE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H13F3N4O/c23-22(24,25)14-8-5-7-13-18(14)27-20(30)21(13)28-15-9-2-1-6-12(15)19-26-16-10-3-4-11-17(16)29(19)21/h1-11,28H,(H,27,30)/t21-/m1/s1.
What are the key properties of (3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one?
(3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one has a molecular weight of 406.37 g/mol, XLogP of 4.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(trifluoromethyl)spiro[1H-indole-3,6'-5H-benzimidazolo[1,2-c]quinazoline]-2-one is sourced from PubChem (CID 135831163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).