1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C25H21F4N3O3 — CID 146546802

IUPAC1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCOc1cccc(F)c1CN1C(=O)N(C)Cc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc21
InChIInChI=1S/C25H21F4N3O3/c1-31-12-15-7-6-14(24(33)30-11-17-20(28)9-16(26)10-21(17)29)8-22(15)32(25(31)34)13-18-19(27)4-3-5-23(18)35-2/h3-10H,11-13H2,1-2H3,(H,30,33)
InChIKeyAAWLPTPUDNLLGW-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.75
Rot. Bonds6

About 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 146546802) has the molecular formula C25H21F4N3O3 and a molecular weight of 487.45 g/mol. Its IUPAC name is 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID146546802
Molecular FormulaC25H21F4N3O3
Molecular Weight487.45 g/mol
Exact Mass487.15
IUPAC Name1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCOc1cccc(F)c1CN1C(=O)N(C)Cc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc21
InChIInChI=1S/C25H21F4N3O3/c1-31-12-15-7-6-14(24(33)30-11-17-20(28)9-16(26)10-21(17)29)8-22(15)32(25(31)34)13-18-19(27)4-3-5-23(18)35-2/h3-10H,11-13H2,1-2H3,(H,30,33)
InChIKeyAAWLPTPUDNLLGW-UHFFFAOYSA-N
XLogP4.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-Methoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 866360
2-(2-ethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 292560
6-fluoro-3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4191572
3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 3238409
8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-(2-methoxy-benzyl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 15121344
N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-methoxybenzamide
CID 1932592
3-Benzyl-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2887831
2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 2888678
3-[(4-methoxyphenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
CID 15988128
1-{[(3-Fluorophenyl)carbamoyl]methyl}-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 16020303
2-[2-(Benzyloxy)phenyl]-1,2,3,4-tetrahydroquinazolin-4-one
CID 2867551
3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 3239035

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 146546802) is 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is COc1cccc(F)c1CN1C(=O)N(C)Cc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc21.
What is the InChIKey of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is AAWLPTPUDNLLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3/c1-31-12-15-7-6-14(24(33)30-11-17-20(28)9-16(26)10-21(17)29)8-22(15)32(25(31)34)13-18-19(27)4-3-5-23(18)35-2/h3-10H,11-13H2,1-2H3,(H,30,33).
What are the key properties of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 487.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146546802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).