N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide

C25H25F2N3O4S — CID 162345968

IUPACN-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1)[C@@H](NS(C)(=O)=O)C(F)(F)C2=O
InChIInChI=1S/C25H25F2N3O4S/c1-15(2)30-14-28-21-20(24(30)32)19(22(29-35(3,33)34)25(26,27)23(21)31)13-16-8-7-11-18(12-16)17-9-5-4-6-10-17/h4-12,14-15,19,22,29H,13H2,1-3H3/t19-,22-/m1/s1
InChIKeyWMRHZKQJDWDERX-DENIHFKCSA-N
MW501.56 g/mol
LogP3.57
Rot. Bonds6

About N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide

N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide (PubChem CID 162345968) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide
PubChem CID162345968
Molecular FormulaC25H25F2N3O4S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC NameN-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1)[C@@H](NS(C)(=O)=O)C(F)(F)C2=O
InChIInChI=1S/C25H25F2N3O4S/c1-15(2)30-14-28-21-20(24(30)32)19(22(29-35(3,33)34)25(26,27)23(21)31)13-16-8-7-11-18(12-16)17-9-5-4-6-10-17/h4-12,14-15,19,22,29H,13H2,1-3H3/t19-,22-/m1/s1
InChIKeyWMRHZKQJDWDERX-DENIHFKCSA-N
XLogP3.57
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide (CID 162345968) is N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide is CC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1)[C@@H](NS(C)(=O)=O)C(F)(F)C2=O.
What is the InChIKey of N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide?
The InChIKey is WMRHZKQJDWDERX-DENIHFKCSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c1-15(2)30-14-28-21-20(24(30)32)19(22(29-35(3,33)34)25(26,27)23(21)31)13-16-8-7-11-18(12-16)17-9-5-4-6-10-17/h4-12,14-15,19,22,29H,13H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide?
N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide has a molecular weight of 501.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6R)-7,7-difluoro-4,8-dioxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6-dihydroquinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 162345968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).