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

C19H16F3N3O3 — CID 170902479

IUPAC6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCc1cc(CNC(=O)c2nc3ccc(F)c(OCCF)c3c(=O)[nH]2)ccc1F
InChIInChI=1S/C19H16F3N3O3/c1-10-8-11(2-3-12(10)21)9-23-19(27)17-24-14-5-4-13(22)16(28-7-6-20)15(14)18(26)25-17/h2-5,8H,6-7,9H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyMVQCEAOGAKVDKG-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.79
Rot. Bonds6

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

6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 170902479) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID170902479
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCc1cc(CNC(=O)c2nc3ccc(F)c(OCCF)c3c(=O)[nH]2)ccc1F
InChIInChI=1S/C19H16F3N3O3/c1-10-8-11(2-3-12(10)21)9-23-19(27)17-24-14-5-4-13(22)16(28-7-6-20)15(14)18(26)25-17/h2-5,8H,6-7,9H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyMVQCEAOGAKVDKG-UHFFFAOYSA-N
XLogP2.79
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
CID 135995995
2-[4-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxymethyl]phenyl]acetic acid
CID 135982278
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
N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide
CID 135897766
potassium;4-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxymethyl]benzoic acid;hydride
CID 173151383
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]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide
CID 135897768
N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
CID 135876132
N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 24660078
N-[(4-fluoro-3-methylphenyl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78904454
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of 6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 170902479) is 6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for 6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for 6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCF)c3c(=O)[nH]2)ccc1F.
What is the InChIKey of 6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is MVQCEAOGAKVDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-10-8-11(2-3-12(10)21)9-23-19(27)17-24-14-5-4-13(22)16(28-7-6-20)15(14)18(26)25-17/h2-5,8H,6-7,9H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 391.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 170902479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).