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

C27H29F2N3O3S — CID 151937859

About 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

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 (PubChem CID 151937859) has the molecular formula C27H29F2N3O3S and a molecular weight of 513.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 151937859
• Molecular Formula: C27H29F2N3O3S
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.19
• IUPAC Name: 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
• SMILES: CC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1F)[C@@H](NS(=O)(=O)C1(F)CC1)CC2
• InChI: InChI=1S/C27H29F2N3O3S/c1-17(2)32-16-30-23-12-11-22(31-36(34,35)27(29)13-14-27)21(24(23)26(32)33)15-19-9-6-10-20(25(19)28)18-7-4-3-5-8-18/h3-10,16-17,21-22,31H,11-15H2,1-2H3/t21-,22-/m0/s1
• InChIKey: TUAGLNHHXFMDDY-VXKWHMMOSA-N
• XLogP: 4.65
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1F)[C@@H](NS(=O)(=O)C1(F)CC1)CC2.

What is the InChIKey of 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?

The InChIKey is TUAGLNHHXFMDDY-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H29F2N3O3S/c1-17(2)32-16-30-23-12-11-22(31-36(34,35)27(29)13-14-27)21(24(23)26(32)33)15-19-9-6-10-20(25(19)28)18-7-4-3-5-8-18/h3-10,16-17,21-22,31H,11-15H2,1-2H3/t21-,22-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 513.61 g/mol, XLogP of 4.65, 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-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 151937859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).