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

C27H30FN3O3S — CID 150035795

IUPACN-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1F)[C@@H](NS(=O)(=O)C1CC1)CC2
InChIInChI=1S/C27H30FN3O3S/c1-17(2)31-16-29-24-14-13-23(30-35(33,34)20-11-12-20)22(25(24)27(31)32)15-19-9-6-10-21(26(19)28)18-7-4-3-5-8-18/h3-10,16-17,20,22-23,30H,11-15H2,1-2H3/t22-,23-/m0/s1
InChIKeyDIFNBANPOFXIQJ-GOTSBHOMSA-N
MW495.62 g/mol
LogP4.35
Rot. Bonds7

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

N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide (PubChem CID 150035795) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide
PubChem CID150035795
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC NameN-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1F)[C@@H](NS(=O)(=O)C1CC1)CC2
InChIInChI=1S/C27H30FN3O3S/c1-17(2)31-16-29-24-14-13-23(30-35(33,34)20-11-12-20)22(25(24)27(31)32)15-19-9-6-10-21(26(19)28)18-7-4-3-5-8-18/h3-10,16-17,20,22-23,30H,11-15H2,1-2H3/t22-,23-/m0/s1
InChIKeyDIFNBANPOFXIQJ-GOTSBHOMSA-N
XLogP4.35
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 ≤ 54.35
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-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide?
The IUPAC name of 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) is N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide is CC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1F)[C@@H](NS(=O)(=O)C1CC1)CC2.
What is the InChIKey of N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide?
The InChIKey is DIFNBANPOFXIQJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-17(2)31-16-29-24-14-13-23(30-35(33,34)20-11-12-20)22(25(24)27(31)32)15-19-9-6-10-21(26(19)28)18-7-4-3-5-8-18/h3-10,16-17,20,22-23,30H,11-15H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide?
N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide has a molecular weight of 495.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropanesulfonamide is sourced from PubChem (CID 150035795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).