2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

C29H31FN4O3 — CID 24900844

IUPAC2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc3ccc(-c4cccc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C29H31FN4O3/c1-18(2)31-27(35)17-34-28(22-9-11-24(30)26(15-22)37-5)32-25-12-10-21(14-23(25)29(34)36)20-8-6-7-19(13-20)16-33(3)4/h6-15,18H,16-17H2,1-5H3,(H,31,35)
InChIKeyWRZIZHSMSVOESG-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.46
Rot. Bonds8

About 2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 24900844) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
PubChem CID24900844
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc3ccc(-c4cccc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C29H31FN4O3/c1-18(2)31-27(35)17-34-28(22-9-11-24(30)26(15-22)37-5)32-25-12-10-21(14-23(25)29(34)36)20-8-6-7-19(13-20)16-33(3)4/h6-15,18H,16-17H2,1-5H3,(H,31,35)
InChIKeyWRZIZHSMSVOESG-UHFFFAOYSA-N
XLogP4.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-Methoxybenzyl)-4-Oxo-3,4-Dihydroquinazoline-2-Carboxamide
CID 135566625
6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4(3H)-one
CID 23631026
(S)-6-(4-fluorophenoxy)-3-((1-isopropylpiperidin-3-yl)methyl)-2-o-tolylquinazolin-4(3H)-one
CID 23631112
6-(4-fluorophenoxy)-3-[(1-isopropylpiperidin-3-yl)methyl]-2-(2-methylphenyl)quinazolin-4(3H)-one
CID 23631385
5-[2-(4-aminophenyl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135995993
5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135995998
3-[(4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide
CID 10237938
Vasopressin antagonist 1867
CID 11677610
2-(6-(5-((dimethylamino)methyl)-2-fluorophenyl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 11854509
2-(6-(3-((dimethylamino)methyl)phenyl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 11854759
(R)-6-(4-fluorophenoxy)-3-((1-isopropylpiperidin-3-yl)methyl)-2-o-tolylquinazolin-4(3H)-one
CID 44428657
N-cyclopropyl-2-(2-(3-methoxyphenyl)-4-oxo-6-(3-(piperidin-1-yl)propoxy)quinazolin-3(4H)-yl)acetamide
CID 53322270

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (CID 24900844) is 2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is COc1cc(-c2nc3ccc(-c4cccc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)ccc1F.
What is the InChIKey of 2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is WRZIZHSMSVOESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-18(2)31-27(35)17-34-28(22-9-11-24(30)26(15-22)37-5)32-25-12-10-21(14-23(25)29(34)36)20-8-6-7-19(13-20)16-33(3)4/h6-15,18H,16-17H2,1-5H3,(H,31,35).
What are the key properties of 2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 502.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 24900844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).