N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

About N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 91237788) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound Name	N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID	91237788
Molecular Formula	C24H24F3N3O4
Molecular Weight	475.47 g/mol
Exact Mass	475.17
IUPAC Name	N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILES	C[C@@H](CO)N1Cc2ccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O
InChI	InChI=1S/C24H24F3N3O4/c1-14(13-31)30-12-16-4-6-18(11-20(16)29-23(30)33)28-22(32)9-15-3-2-8-34-21-10-17(24(25,26)27)5-7-19(15)21/h4-7,9-11,14,31H,2-3,8,12-13H2,1H3,(H,28,32)(H,29,33)/t14-/m0/s1
InChIKey	GDVQLQRULZPNAZ-AWEZNQCLSA-N
XLogP	4.63
TPSA	90.90 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The IUPAC name of N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 91237788) is N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

What is the SMILES notation for N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The canonical SMILES for N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is C[C@@H](CO)N1Cc2ccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O.

What is the InChIKey of N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The InChIKey is GDVQLQRULZPNAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-14(13-31)30-12-16-4-6-18(11-20(16)29-23(30)33)28-22(32)9-15-3-2-8-34-21-10-17(24(25,26)27)5-7-19(15)21/h4-7,9-11,14,31H,2-3,8,12-13H2,1H3,(H,28,32)(H,29,33)/t14-/m0/s1.

What are the key properties of N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 475.47 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 91237788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).