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

C25H28FN3O3S — CID 162345962

IUPACN-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cc(F)cc(-c3ccccc3)c1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C25H28FN3O3S/c1-16(2)29-15-27-23-10-9-22(28-33(3,31)32)21(24(23)25(29)30)13-17-11-19(14-20(26)12-17)18-7-5-4-6-8-18/h4-8,11-12,14-16,21-22,28H,9-10,13H2,1-3H3/t21-,22-/m0/s1
InChIKeyGGABKLXFXILHHS-VXKWHMMOSA-N
MW469.58 g/mol
LogP3.82
Rot. Bonds6

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

N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (PubChem CID 162345962) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
PubChem CID162345962
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC NameN-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cc(F)cc(-c3ccccc3)c1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C25H28FN3O3S/c1-16(2)29-15-27-23-10-9-22(28-33(3,31)32)21(24(23)25(29)30)13-17-11-19(14-20(26)12-17)18-7-5-4-6-8-18/h4-8,11-12,14-16,21-22,28H,9-10,13H2,1-3H3/t21-,22-/m0/s1
InChIKeyGGABKLXFXILHHS-VXKWHMMOSA-N
XLogP3.82
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (CID 162345962) is N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is CC(C)n1cnc2c(c1=O)[C@@H](Cc1cc(F)cc(-c3ccccc3)c1)[C@@H](NS(C)(=O)=O)CC2.
What is the InChIKey of N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The InChIKey is GGABKLXFXILHHS-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-16(2)29-15-27-23-10-9-22(28-33(3,31)32)21(24(23)25(29)30)13-17-11-19(14-20(26)12-17)18-7-5-4-6-8-18/h4-8,11-12,14-16,21-22,28H,9-10,13H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide has a molecular weight of 469.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S)-5-[(3-fluoro-5-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 162345962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).