6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide

C25H22FN3O4 — CID 135995995

IUPAC6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H22FN3O4/c1-32-18-9-5-8-17(14-18)15-27-25(31)23-28-20-11-10-19(26)22(21(20)24(30)29-23)33-13-12-16-6-3-2-4-7-16/h2-11,14H,12-13,15H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyHQQQPSZLDUGCQW-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.62
Rot. Bonds8

About 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide

6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide (PubChem CID 135995995) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
PubChem CID135995995
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H22FN3O4/c1-32-18-9-5-8-17(14-18)15-27-25(31)23-28-20-11-10-19(26)22(21(20)24(30)29-23)33-13-12-16-6-3-2-4-7-16/h2-11,14H,12-13,15H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyHQQQPSZLDUGCQW-UHFFFAOYSA-N
XLogP3.62
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide with MolForge

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Related Compounds

2-[4-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxymethyl]phenyl]acetic acid
CID 135982278
potassium;4-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxymethyl]benzoic acid;hydride
CID 173151383
5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135876129
6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 170902479
N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-[5-(hydroxymethyl)oxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
CID 135897742
N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
CID 135876132
N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide
CID 135897768
6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
CID 135897785
5,6-dibromo-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652349
N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324
ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate
CID 135982350
2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
CID 59652092

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide?
The IUPAC name of 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide (CID 135995995) is 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide?
The InChIKey is HQQQPSZLDUGCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-32-18-9-5-8-17(14-18)15-27-25(31)23-28-20-11-10-19(26)22(21(20)24(30)29-23)33-13-12-16-6-3-2-4-7-16/h2-11,14H,12-13,15H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide?
6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135995995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).