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

C24H24F3N3O3 — CID 72541098

IUPACN-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCC(C)N1Cc2ccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O
InChIInChI=1S/C24H24F3N3O3/c1-14(2)30-13-16-5-7-18(12-20(16)29-23(30)32)28-22(31)10-15-4-3-9-33-21-11-17(24(25,26)27)6-8-19(15)21/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyGUZSSFOKHLNNQZ-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.66
Rot. Bonds3

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

N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 72541098) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound NameN-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID72541098
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC NameN-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCC(C)N1Cc2ccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O
InChIInChI=1S/C24H24F3N3O3/c1-14(2)30-13-16-5-7-18(12-20(16)29-23(30)32)28-22(31)10-15-4-3-9-33-21-11-17(24(25,26)27)6-8-19(15)21/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyGUZSSFOKHLNNQZ-UHFFFAOYSA-N
XLogP5.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 72541098) is N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.
What is the SMILES notation for N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is CC(C)N1Cc2ccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O.
What is the InChIKey of N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is GUZSSFOKHLNNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-14(2)30-13-16-5-7-18(12-20(16)29-23(30)32)28-22(31)10-15-4-3-9-33-21-11-17(24(25,26)27)6-8-19(15)21/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 459.47 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-3-propan-2-yl-1,4-dihydroquinazolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 72541098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).