[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate

C26H23F5N3O7P — CID 146546730

IUPAC[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate
SMILESC[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(OCOP(=O)(O)O)cc2F)C(=O)N1C
InChIInChI=1S/C26H23F5N3O7P/c1-13-17-4-3-14(25(35)32-10-18-20(28)6-15(27)7-21(18)29)5-24(17)34(26(36)33(13)2)11-19-22(30)8-16(9-23(19)31)40-12-41-42(37,38)39/h3-9,13H,10-12H2,1-2H3,(H,32,35)(H2,37,38,39)/t13-/m0/s1
InChIKeySXGWZHFBQZKCIR-ZDUSSCGKSA-N
MW615.45 g/mol
LogP4.89
Rot. Bonds9

About [4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate

[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate (PubChem CID 146546730) has the molecular formula C26H23F5N3O7P and a molecular weight of 615.45 g/mol. Its IUPAC name is [4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate
PubChem CID146546730
Molecular FormulaC26H23F5N3O7P
Molecular Weight615.45 g/mol
Exact Mass615.12
IUPAC Name[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate
SMILESC[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(OCOP(=O)(O)O)cc2F)C(=O)N1C
InChIInChI=1S/C26H23F5N3O7P/c1-13-17-4-3-14(25(35)32-10-18-20(28)6-15(27)7-21(18)29)5-24(17)34(26(36)33(13)2)11-19-22(30)8-16(9-23(19)31)40-12-41-42(37,38)39/h3-9,13H,10-12H2,1-2H3,(H,32,35)(H2,37,38,39)/t13-/m0/s1
InChIKeySXGWZHFBQZKCIR-ZDUSSCGKSA-N
XLogP4.89
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.45
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate
CID 146602002
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-[[4-[(2S)-2,3-dihydroxypropoxy]-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546726
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate
CID 146546991
[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
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
[3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate
CID 166997321
(4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502808
(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

Frequently Asked Questions

What is the IUPAC name of [4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate?
The IUPAC name of [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) is [4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate?
The canonical SMILES for [4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate is C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(OCOP(=O)(O)O)cc2F)C(=O)N1C.
What is the InChIKey of [4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate?
The InChIKey is SXGWZHFBQZKCIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H23F5N3O7P/c1-13-17-4-3-14(25(35)32-10-18-20(28)6-15(27)7-21(18)29)5-24(17)34(26(36)33(13)2)11-19-22(30)8-16(9-23(19)31)40-12-41-42(37,38)39/h3-9,13H,10-12H2,1-2H3,(H,32,35)(H2,37,38,39)/t13-/m0/s1.
What are the key properties of [4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate?
[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate has a molecular weight of 615.45 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate is sourced from PubChem (CID 146546730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).