1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide

C27H30FN3O3S — CID 162346096

IUPAC1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1)[C@@H](NS(=O)(=O)C1(F)CC1)CC2
InChIInChI=1S/C27H30FN3O3S/c1-18(2)31-17-29-24-12-11-23(30-35(33,34)27(28)13-14-27)22(25(24)26(31)32)16-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-10,15,17-18,22-23,30H,11-14,16H2,1-2H3/t22-,23-/m0/s1
InChIKeyMPBIOLWEIQNBRV-GOTSBHOMSA-N
MW495.62 g/mol
LogP4.51
Rot. Bonds7

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

1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide (PubChem CID 162346096) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide
PubChem CID162346096
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC Name1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1)[C@@H](NS(=O)(=O)C1(F)CC1)CC2
InChIInChI=1S/C27H30FN3O3S/c1-18(2)31-17-29-24-12-11-23(30-35(33,34)27(28)13-14-27)22(25(24)26(31)32)16-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-10,15,17-18,22-23,30H,11-14,16H2,1-2H3/t22-,23-/m0/s1
InChIKeyMPBIOLWEIQNBRV-GOTSBHOMSA-N
XLogP4.51
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide with MolForge

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Related Compounds

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
N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 167342971
N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 162345983
N-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167343076
N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167343012
N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167342977
N-[(7S,8S)-8-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-7-yl]methanesulfonamide
CID 150648249
N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 162346046
5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 166798644
N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide
CID 162346106
6-amino-1-methyl-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydrocinnolin-4-one
CID 166798671

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide?
The IUPAC name of 1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide (CID 162346096) is 1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide?
The canonical SMILES for 1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide is CC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1)[C@@H](NS(=O)(=O)C1(F)CC1)CC2.
What is the InChIKey of 1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide?
The InChIKey is MPBIOLWEIQNBRV-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-18(2)31-17-29-24-12-11-23(30-35(33,34)27(28)13-14-27)22(25(24)26(31)32)16-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-10,15,17-18,22-23,30H,11-14,16H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of 1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide?
1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide has a molecular weight of 495.62 g/mol, XLogP of 4.51, 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)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 162346096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).