(4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C26H23F4N3O3 — CID 142502808

IUPAC(4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCOc1ccc(F)c(CN2C(=O)N(C)[C@@H](C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1
InChIInChI=1S/C26H23F4N3O3/c1-14-19-6-4-15(25(34)31-12-20-22(29)10-17(27)11-23(20)30)9-24(19)33(26(35)32(14)2)13-16-8-18(36-3)5-7-21(16)28/h4-11,14H,12-13H2,1-3H3,(H,31,34)/t14-/m0/s1
InChIKeyIHYPEPSQHDUDON-AWEZNQCLSA-N
MW501.48 g/mol
LogP5.31
Rot. Bonds6

About (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

(4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 142502808) has the molecular formula C26H23F4N3O3 and a molecular weight of 501.48 g/mol. Its IUPAC name is (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name(4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID142502808
Molecular FormulaC26H23F4N3O3
Molecular Weight501.48 g/mol
Exact Mass501.17
IUPAC Name(4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCOc1ccc(F)c(CN2C(=O)N(C)[C@@H](C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1
InChIInChI=1S/C26H23F4N3O3/c1-14-19-6-4-15(25(34)31-12-20-22(29)10-17(27)11-23(20)30)9-24(19)33(26(35)32(14)2)13-16-8-18(36-3)5-7-21(16)28/h4-11,14H,12-13H2,1-3H3,(H,31,34)/t14-/m0/s1
InChIKeyIHYPEPSQHDUDON-AWEZNQCLSA-N
XLogP5.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide with MolForge

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Related Compounds

(4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502745
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546982
(4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546725
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502742
1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146547077
1-[(4-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502772
1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride
CID 146547019
[4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate
CID 175599603
(4S)-1-[(3-carbamoyl-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546867
[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate
CID 146546730
[2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate
CID 146546776

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 142502808) is (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is COc1ccc(F)c(CN2C(=O)N(C)[C@@H](C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1.
What is the InChIKey of (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is IHYPEPSQHDUDON-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c1-14-19-6-4-15(25(34)31-12-20-22(29)10-17(27)11-23(20)30)9-24(19)33(26(35)32(14)2)13-16-8-18(36-3)5-7-21(16)28/h4-11,14H,12-13H2,1-3H3,(H,31,34)/t14-/m0/s1.
What are the key properties of (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
(4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 501.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 142502808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).