(R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C22H29F2N3O3S — CID 170753931

About (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 170753931) has the molecular formula C22H29F2N3O3S and a molecular weight of 453.56 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 170753931
• Molecular Formula: C22H29F2N3O3S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.19
• IUPAC Name: (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
• SMILES: C[C@@H](N[S@](=O)C(C)(C)C)c1c(F)c(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
• InChI: InChI=1S/C22H29F2N3O3S/c1-12(26-31(29)22(2,3)4)17-18(24)16(23)11-15-19(17)25-20(13-7-9-30-10-8-13)27(21(15)28)14-5-6-14/h11-14,26H,5-10H2,1-4H3/t12-,31-/m1/s1
• InChIKey: FGYZFIUMXGXPAL-MDQXEJNYSA-N
• XLogP: 4.02
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 170753931) is (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is C[C@@H](N[S@](=O)C(C)(C)C)c1c(F)c(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12.

What is the InChIKey of (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is FGYZFIUMXGXPAL-MDQXEJNYSA-N. The full InChI is InChI=1S/C22H29F2N3O3S/c1-12(26-31(29)22(2,3)4)17-18(24)16(23)11-15-19(17)25-20(13-7-9-30-10-8-13)27(21(15)28)14-5-6-14/h11-14,26H,5-10H2,1-4H3/t12-,31-/m1/s1.

What are the key properties of (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 453.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1R)-1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170753931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).