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

C39H33F5N3O5P — CID 146547052

IUPAC[2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite
SMILESC[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)c(Cc3ccccc3)c(OP(O)O)c(Cc3ccccc3)c2F)C(=O)N1C
InChIInChI=1S/C39H33F5N3O5P/c1-22-27-14-13-25(38(48)45-20-30-32(41)18-26(40)19-33(30)42)17-34(27)47(39(49)46(22)2)21-31-35(43)28(15-23-9-5-3-6-10-23)37(52-53(50)51)29(36(31)44)16-24-11-7-4-8-12-24/h3-14,17-19,22,50-51H,15-16,20-21H2,1-2H3,(H,45,48)/t22-/m0/s1
InChIKeyNABRFIABGJWPAO-QFIPXVFZSA-N
MW749.67 g/mol
LogP8.22
Rot. Bonds11

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

[2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite (PubChem CID 146547052) has the molecular formula C39H33F5N3O5P and a molecular weight of 749.67 g/mol. Its IUPAC name is [2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite
PubChem CID146547052
Molecular FormulaC39H33F5N3O5P
Molecular Weight749.67 g/mol
Exact Mass749.21
IUPAC Name[2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite
SMILESC[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)c(Cc3ccccc3)c(OP(O)O)c(Cc3ccccc3)c2F)C(=O)N1C
InChIInChI=1S/C39H33F5N3O5P/c1-22-27-14-13-25(38(48)45-20-30-32(41)18-26(40)19-33(30)42)17-34(27)47(39(49)46(22)2)21-31-35(43)28(15-23-9-5-3-6-10-23)37(52-53(50)51)29(36(31)44)16-24-11-7-4-8-12-24/h3-14,17-19,22,50-51H,15-16,20-21H2,1-2H3,(H,45,48)/t22-/m0/s1
InChIKeyNABRFIABGJWPAO-QFIPXVFZSA-N
XLogP8.22
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.67
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite?
The IUPAC name of [2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite (CID 146547052) is [2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite.
What is the SMILES notation for [2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite?
The canonical SMILES for [2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite is C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)c(Cc3ccccc3)c(OP(O)O)c(Cc3ccccc3)c2F)C(=O)N1C.
What is the InChIKey of [2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite?
The InChIKey is NABRFIABGJWPAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C39H33F5N3O5P/c1-22-27-14-13-25(38(48)45-20-30-32(41)18-26(40)19-33(30)42)17-34(27)47(39(49)46(22)2)21-31-35(43)28(15-23-9-5-3-6-10-23)37(52-53(50)51)29(36(31)44)16-24-11-7-4-8-12-24/h3-14,17-19,22,50-51H,15-16,20-21H2,1-2H3,(H,45,48)/t22-/m0/s1.
What are the key properties of [2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite?
[2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite has a molecular weight of 749.67 g/mol, XLogP of 8.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibenzyl-4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenyl] dihydrogen phosphite is sourced from PubChem (CID 146547052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).