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

C26H23F5N3O7P — CID 175599603

IUPAC[4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate
SMILESCOP(=O)(O)OOc1cc(F)c(CN2C(=O)N(C)C(C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c(F)c1
InChIInChI=1S/C26H23F5N3O7P/c1-13-17-5-4-14(25(35)32-11-18-20(28)7-15(27)8-21(18)29)6-24(17)34(26(36)33(13)2)12-19-22(30)9-16(10-23(19)31)40-41-42(37,38)39-3/h4-10,13H,11-12H2,1-3H3,(H,32,35)(H,37,38)
InChIKeyMTRWWUDVQYMTEZ-UHFFFAOYSA-N
MW615.45 g/mol
LogP5.50
Rot. Bonds9

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

[4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate (PubChem CID 175599603) has the molecular formula C26H23F5N3O7P and a molecular weight of 615.45 g/mol. Its IUPAC name is [4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate.

Molecular Properties

Compound Name[4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate
PubChem CID175599603
Molecular FormulaC26H23F5N3O7P
Molecular Weight615.45 g/mol
Exact Mass615.12
IUPAC Name[4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate
SMILESCOP(=O)(O)OOc1cc(F)c(CN2C(=O)N(C)C(C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c(F)c1
InChIInChI=1S/C26H23F5N3O7P/c1-13-17-5-4-14(25(35)32-11-18-20(28)7-15(27)8-21(18)29)6-24(17)34(26(36)33(13)2)12-19-22(30)9-16(10-23(19)31)40-41-42(37,38)39-3/h4-10,13H,11-12H2,1-3H3,(H,32,35)(H,37,38)
InChIKeyMTRWWUDVQYMTEZ-UHFFFAOYSA-N
XLogP5.50
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.45
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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
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
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
(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-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146547077
[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-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502772
(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
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-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502742

Frequently Asked Questions

What is the IUPAC name of [4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate?
The IUPAC name of [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) is [4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate.
What is the SMILES notation for [4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate?
The canonical SMILES for [4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate is COP(=O)(O)OOc1cc(F)c(CN2C(=O)N(C)C(C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c(F)c1.
What is the InChIKey of [4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate?
The InChIKey is MTRWWUDVQYMTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N3O7P/c1-13-17-5-4-14(25(35)32-11-18-20(28)7-15(27)8-21(18)29)6-24(17)34(26(36)33(13)2)12-19-22(30)9-16(10-23(19)31)40-41-42(37,38)39-3/h4-10,13H,11-12H2,1-3H3,(H,32,35)(H,37,38).
What are the key properties of [4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate?
[4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate has a molecular weight of 615.45 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate is sourced from PubChem (CID 175599603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).