10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide

C25H19F5N4O — CID 166997248

IUPAC10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N2Cc3c(ccc(F)c3F)N=C2N1C
InChIInChI=1S/C25H19F5N4O/c1-12-15-4-3-13(24(35)31-10-16-19(28)8-14(26)9-20(16)29)7-22(15)34-11-17-21(32-25(34)33(12)2)6-5-18(27)23(17)30/h3-9,12H,10-11H2,1-2H3,(H,31,35)
InChIKeyPYAINSLCEYLOQT-UHFFFAOYSA-N
MW486.44 g/mol
LogP5.33
Rot. Bonds3

About 10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide

10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide (PubChem CID 166997248) has the molecular formula C25H19F5N4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide.

Molecular Properties

Compound Name10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide
PubChem CID166997248
Molecular FormulaC25H19F5N4O
Molecular Weight486.44 g/mol
Exact Mass486.15
IUPAC Name10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N2Cc3c(ccc(F)c3F)N=C2N1C
InChIInChI=1S/C25H19F5N4O/c1-12-15-4-3-13(24(35)31-10-16-19(28)8-14(26)9-20(16)29)7-22(15)34-11-17-21(32-25(34)33(12)2)6-5-18(27)23(17)30/h3-9,12H,10-11H2,1-2H3,(H,31,35)
InChIKeyPYAINSLCEYLOQT-UHFFFAOYSA-N
XLogP5.33
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
(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
(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-[(4-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502772
[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
(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-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502808
2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid
CID 175026429
ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen
CID 142502809
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
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546982

Frequently Asked Questions

What is the IUPAC name of 10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide?
The IUPAC name of 10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide (CID 166997248) is 10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide.
What is the SMILES notation for 10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide?
The canonical SMILES for 10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide is CC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N2Cc3c(ccc(F)c3F)N=C2N1C.
What is the InChIKey of 10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide?
The InChIKey is PYAINSLCEYLOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O/c1-12-15-4-3-13(24(35)31-10-16-19(28)8-14(26)9-20(16)29)7-22(15)34-11-17-21(32-25(34)33(12)2)6-5-18(27)23(17)30/h3-9,12H,10-11H2,1-2H3,(H,31,35).
What are the key properties of 10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide?
10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide has a molecular weight of 486.44 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-difluoro-5,6-dimethyl-N-[(2,4,6-trifluorophenyl)methyl]-5,12-dihydroquinazolino[3,2-a]quinazoline-2-carboxamide is sourced from PubChem (CID 166997248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).