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

C26H23F5N3O7P — CID 146602002

IUPAC[3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate
SMILESC[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)ccc(OCOP(=O)(O)O)c2F)C(=O)N1C
InChIInChI=1S/C26H23F5N3O7P/c1-13-16-4-3-14(25(35)32-10-17-20(29)8-15(27)9-21(17)30)7-22(16)34(26(36)33(13)2)11-18-19(28)5-6-23(24(18)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
InChIKeyDXBMAOOKJQTARM-ZDUSSCGKSA-N
MW615.45 g/mol
LogP4.89
Rot. Bonds9

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

[3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate (PubChem CID 146602002) has the molecular formula C26H23F5N3O7P and a molecular weight of 615.45 g/mol. Its IUPAC name is [3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate
PubChem CID146602002
Molecular FormulaC26H23F5N3O7P
Molecular Weight615.45 g/mol
Exact Mass615.12
IUPAC Name[3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate
SMILESC[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)ccc(OCOP(=O)(O)O)c2F)C(=O)N1C
InChIInChI=1S/C26H23F5N3O7P/c1-13-16-4-3-14(25(35)32-10-17-20(29)8-15(27)9-21(17)30)7-22(16)34(26(36)33(13)2)11-18-19(28)5-6-23(24(18)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
InChIKeyDXBMAOOKJQTARM-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

[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
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
(4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546725
(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
1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146547077
[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
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-[[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-[(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
2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid
CID 175026429

Frequently Asked Questions

What is the IUPAC name of [3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate?
The IUPAC name of [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) is [3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate.
What is the SMILES notation for [3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate?
The canonical SMILES for [3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate is C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)ccc(OCOP(=O)(O)O)c2F)C(=O)N1C.
What is the InChIKey of [3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate?
The InChIKey is DXBMAOOKJQTARM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H23F5N3O7P/c1-13-16-4-3-14(25(35)32-10-17-20(29)8-15(27)9-21(17)30)7-22(16)34(26(36)33(13)2)11-18-19(28)5-6-23(24(18)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 [3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate?
[3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-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 [3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate is sourced from PubChem (CID 146602002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).