(2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H13F3N4O2 — CID 9261782

IUPAC(2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(c2nc(C(F)(F)F)nc3ccccc23)c2ccccc2O1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)17-23-11-6-2-1-5-10(11)16(24-17)25-9-14(15(22)26)27-13-8-4-3-7-12(13)25/h1-8,14H,9H2,(H2,22,26)/t14-/m0/s1
InChIKeyOFQIZLURHDETSV-AWEZNQCLSA-N
MW374.32 g/mol
LogP3.03
Rot. Bonds2

About (2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9261782) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is (2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9261782
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name(2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(c2nc(C(F)(F)F)nc3ccccc23)c2ccccc2O1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)17-23-11-6-2-1-5-10(11)16(24-17)25-9-14(15(22)26)27-13-8-4-3-7-12(13)25/h1-8,14H,9H2,(H2,22,26)/t14-/m0/s1
InChIKeyOFQIZLURHDETSV-AWEZNQCLSA-N
XLogP3.03
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9261782) is (2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@@H]1CN(c2nc(C(F)(F)F)nc3ccccc23)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OFQIZLURHDETSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-18(20,21)17-23-11-6-2-1-5-10(11)16(24-17)25-9-14(15(22)26)27-13-8-4-3-7-12(13)25/h1-8,14H,9H2,(H2,22,26)/t14-/m0/s1.
What are the key properties of (2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 374.32 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9261782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).