1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide

C25H26F3N3O3S — CID 162345988

IUPAC1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3cccc(F)c3)c1F)[C@@H](NS(=O)(=O)CF)CC2
InChIInChI=1S/C25H26F3N3O3S/c1-15(2)31-14-29-22-10-9-21(30-35(33,34)13-26)20(23(22)25(31)32)12-17-6-4-8-19(24(17)28)16-5-3-7-18(27)11-16/h3-8,11,14-15,20-21,30H,9-10,12-13H2,1-2H3/t20-,21-/m0/s1
InChIKeyGNPVLPZCBMYSMX-SFTDATJTSA-N
MW505.56 g/mol
LogP4.26
Rot. Bonds7

About 1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide

1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (PubChem CID 162345988) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is 1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound Name1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
PubChem CID162345988
Molecular FormulaC25H26F3N3O3S
Molecular Weight505.56 g/mol
Exact Mass505.16
IUPAC Name1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3cccc(F)c3)c1F)[C@@H](NS(=O)(=O)CF)CC2
InChIInChI=1S/C25H26F3N3O3S/c1-15(2)31-14-29-22-10-9-21(30-35(33,34)13-26)20(23(22)25(31)32)12-17-6-4-8-19(24(17)28)16-5-3-7-18(27)11-16/h3-8,11,14-15,20-21,30H,9-10,12-13H2,1-2H3/t20-,21-/m0/s1
InChIKeyGNPVLPZCBMYSMX-SFTDATJTSA-N
XLogP4.26
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The IUPAC name of 1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (CID 162345988) is 1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for 1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The canonical SMILES for 1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is CC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3cccc(F)c3)c1F)[C@@H](NS(=O)(=O)CF)CC2.
What is the InChIKey of 1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The InChIKey is GNPVLPZCBMYSMX-SFTDATJTSA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c1-15(2)31-14-29-22-10-9-21(30-35(33,34)13-26)20(23(22)25(31)32)12-17-6-4-8-19(24(17)28)16-5-3-7-18(27)11-16/h3-8,11,14-15,20-21,30H,9-10,12-13H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of 1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide has a molecular weight of 505.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 162345988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).