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

C25H27F2N3O3S — CID 162345970

IUPAC1-fluoro-N-[(5R,6S)-5-[[3-(2-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(-c3ccccc3F)c1)[C@@H](NS(=O)(=O)CF)CC2
InChIInChI=1S/C25H27F2N3O3S/c1-16(2)30-15-28-23-11-10-22(29-34(32,33)14-26)20(24(23)25(30)31)13-17-6-5-7-18(12-17)19-8-3-4-9-21(19)27/h3-9,12,15-16,20,22,29H,10-11,13-14H2,1-2H3/t20-,22-/m0/s1
InChIKeyGUGXRVGCPNXAPD-UNMCSNQZSA-N
MW487.57 g/mol
LogP4.12
Rot. Bonds7

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

1-fluoro-N-[(5R,6S)-5-[[3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (PubChem CID 162345970) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-fluoro-N-[(5R,6S)-5-[[3-(2-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-[[3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
PubChem CID162345970
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name1-fluoro-N-[(5R,6S)-5-[[3-(2-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(-c3ccccc3F)c1)[C@@H](NS(=O)(=O)CF)CC2
InChIInChI=1S/C25H27F2N3O3S/c1-16(2)30-15-28-23-11-10-22(29-34(32,33)14-26)20(24(23)25(30)31)13-17-6-5-7-18(12-17)19-8-3-4-9-21(19)27/h3-9,12,15-16,20,22,29H,10-11,13-14H2,1-2H3/t20-,22-/m0/s1
InChIKeyGUGXRVGCPNXAPD-UNMCSNQZSA-N
XLogP4.12
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide
CID 149823357
N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide
CID 150035795
(5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one
CID 151227900
(5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one
CID 151831720
1-fluoro-N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide
CID 151937859
tert-butyl N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
CID 153607957
N-[(5R,6S)-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide
CID 153607974
tert-butyl N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
CID 153607982
N-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 158528396
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
N-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 162345967
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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(5R,6S)-5-[[3-(2-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-[[3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (CID 162345970) is 1-fluoro-N-[(5R,6S)-5-[[3-(2-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-[[3-(2-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-[[3-(2-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(-c3ccccc3F)c1)[C@@H](NS(=O)(=O)CF)CC2.
What is the InChIKey of 1-fluoro-N-[(5R,6S)-5-[[3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The InChIKey is GUGXRVGCPNXAPD-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-16(2)30-15-28-23-11-10-22(29-34(32,33)14-26)20(24(23)25(30)31)13-17-6-5-7-18(12-17)19-8-3-4-9-21(19)27/h3-9,12,15-16,20,22,29H,10-11,13-14H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of 1-fluoro-N-[(5R,6S)-5-[[3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
1-fluoro-N-[(5R,6S)-5-[[3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide has a molecular weight of 487.57 g/mol, XLogP of 4.12, 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-[[3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 162345970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).