(12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

C20H16FN3O — CID 758555

IUPAC(12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(F)cc1)n1c(nc3ccccc31)N2
InChIInChI=1S/C20H16FN3O/c21-13-10-8-12(9-11-13)19-18-15(5-3-7-17(18)25)23-20-22-14-4-1-2-6-16(14)24(19)20/h1-2,4,6,8-11,19H,3,5,7H2,(H,22,23)/t19-/m0/s1
InChIKeyQCUDLPRHYLFHFT-IBGZPJMESA-N
MW333.37 g/mol
LogP4.20
Rot. Bonds1

About (12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

(12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 758555) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is (12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID758555
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name(12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(F)cc1)n1c(nc3ccccc31)N2
InChIInChI=1S/C20H16FN3O/c21-13-10-8-12(9-11-13)19-18-15(5-3-7-17(18)25)23-20-22-14-4-1-2-6-16(14)24(19)20/h1-2,4,6,8-11,19H,3,5,7H2,(H,22,23)/t19-/m0/s1
InChIKeyQCUDLPRHYLFHFT-IBGZPJMESA-N
XLogP4.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 758555) is (12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is O=C1CCCC2=C1[C@H](c1ccc(F)cc1)n1c(nc3ccccc31)N2.
What is the InChIKey of (12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is QCUDLPRHYLFHFT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H16FN3O/c21-13-10-8-12(9-11-13)19-18-15(5-3-7-17(18)25)23-20-22-14-4-1-2-6-16(14)24(19)20/h1-2,4,6,8-11,19H,3,5,7H2,(H,22,23)/t19-/m0/s1.
What are the key properties of (12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
(12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 333.37 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 758555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).