(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide

C25H22ClF2N3O3 — CID 146546906

IUPAC(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide
SMILESC[C@H]1c2ccc(C(=O)NCc3c(O)cccc3F)cc2N(Cc2c(F)cccc2Cl)C(=O)N1C
InChIInChI=1S/C25H22ClF2N3O3/c1-14-16-10-9-15(24(33)29-12-17-20(27)7-4-8-23(17)32)11-22(16)31(25(34)30(14)2)13-18-19(26)5-3-6-21(18)28/h3-11,14,32H,12-13H2,1-2H3,(H,29,33)/t14-/m0/s1
InChIKeyPICCAHDQYHIHRJ-AWEZNQCLSA-N
MW485.92 g/mol
LogP5.39
Rot. Bonds5

About (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide

(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide (PubChem CID 146546906) has the molecular formula C25H22ClF2N3O3 and a molecular weight of 485.92 g/mol. Its IUPAC name is (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide
PubChem CID146546906
Molecular FormulaC25H22ClF2N3O3
Molecular Weight485.92 g/mol
Exact Mass485.13
IUPAC Name(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide
SMILESC[C@H]1c2ccc(C(=O)NCc3c(O)cccc3F)cc2N(Cc2c(F)cccc2Cl)C(=O)N1C
InChIInChI=1S/C25H22ClF2N3O3/c1-14-16-10-9-15(24(33)29-12-17-20(27)7-4-8-23(17)32)11-22(16)31(25(34)30(14)2)13-18-19(26)5-3-6-21(18)28/h3-11,14,32H,12-13H2,1-2H3,(H,29,33)/t14-/m0/s1
InChIKeyPICCAHDQYHIHRJ-AWEZNQCLSA-N
XLogP5.39
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate
CID 146546792
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
1-[(4-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502772
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-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546784
2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid
CID 175026429
1-[(3-carbamoyl-2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546779
(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502742
(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
methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate
CID 142502656
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546982
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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide?
The IUPAC name of (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide (CID 146546906) is (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide.
What is the SMILES notation for (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide?
The canonical SMILES for (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide is C[C@H]1c2ccc(C(=O)NCc3c(O)cccc3F)cc2N(Cc2c(F)cccc2Cl)C(=O)N1C.
What is the InChIKey of (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide?
The InChIKey is PICCAHDQYHIHRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H22ClF2N3O3/c1-14-16-10-9-15(24(33)29-12-17-20(27)7-4-8-23(17)32)11-22(16)31(25(34)30(14)2)13-18-19(26)5-3-6-21(18)28/h3-11,14,32H,12-13H2,1-2H3,(H,29,33)/t14-/m0/s1.
What are the key properties of (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide?
(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide has a molecular weight of 485.92 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146546906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).