7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C19H16F3N3O — CID 71890134

IUPAC7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc(NCc3ccccc3C(F)(F)F)ccc2nc2n1CCC2
InChIInChI=1S/C19H16F3N3O/c20-19(21,22)15-5-2-1-4-12(15)11-23-13-7-8-16-14(10-13)18(26)25-9-3-6-17(25)24-16/h1-2,4-5,7-8,10,23H,3,6,9,11H2
InChIKeyQQADLTLDPHWTCG-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.97
Rot. Bonds3

About 7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 71890134) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID71890134
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc(NCc3ccccc3C(F)(F)F)ccc2nc2n1CCC2
InChIInChI=1S/C19H16F3N3O/c20-19(21,22)15-5-2-1-4-12(15)11-23-13-7-8-16-14(10-13)18(26)25-9-3-6-17(25)24-16/h1-2,4-5,7-8,10,23H,3,6,9,11H2
InChIKeyQQADLTLDPHWTCG-UHFFFAOYSA-N
XLogP3.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 71890134) is 7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc(NCc3ccccc3C(F)(F)F)ccc2nc2n1CCC2.
What is the InChIKey of 7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is QQADLTLDPHWTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c20-19(21,22)15-5-2-1-4-12(15)11-23-13-7-8-16-14(10-13)18(26)25-9-3-6-17(25)24-16/h1-2,4-5,7-8,10,23H,3,6,9,11H2.
What are the key properties of 7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 359.35 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 71890134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).