sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate

C18H23F2N4NaO2S — CID 175823873

About sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate

sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate (PubChem CID 175823873) has the molecular formula C18H23F2N4NaO2S and a molecular weight of 420.46 g/mol. Its IUPAC name is sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate.

Molecular Properties

• Compound Name: sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate
• PubChem CID: 175823873
• Molecular Formula: C18H23F2N4NaO2S
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.14
• IUPAC Name: sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate
• SMILES: C[C@H]1CCN1c1nc(N2C[C@@H]3C(CS(=O)[O-])[C@@H]3C2)c2c(n1)C(F)(F)CCC2.[Na+]
• InChI: InChI=1S/C18H24F2N4O2S.Na/c1-10-4-6-24(10)17-21-15-11(3-2-5-18(15,19)20)16(22-17)23-7-12-13(8-23)14(12)9-27(25)26;/h10,12-14H,2-9H2,1H3,(H,25,26);/q;+1/p-1/t10-,12-,13+,14?;/m0./s1
• InChIKey: YVDUITDNPVTVNZ-KVGUWDGJSA-M
• XLogP: -0.93
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate?

The IUPAC name of sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate (CID 175823873) is sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate.

What is the SMILES notation for sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate?

The canonical SMILES for sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate is C[C@H]1CCN1c1nc(N2C[C@@H]3C(CS(=O)[O-])[C@@H]3C2)c2c(n1)C(F)(F)CCC2.[Na+].

What is the InChIKey of sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate?

The InChIKey is YVDUITDNPVTVNZ-KVGUWDGJSA-M. The full InChI is InChI=1S/C18H24F2N4O2S.Na/c1-10-4-6-24(10)17-21-15-11(3-2-5-18(15,19)20)16(22-17)23-7-12-13(8-23)14(12)9-27(25)26;/h10,12-14H,2-9H2,1H3,(H,25,26);/q;+1/p-1/t10-,12-,13+,14?;/m0./s1.

What are the key properties of sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate?

sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate has a molecular weight of 420.46 g/mol, XLogP of -0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate is sourced from PubChem (CID 175823873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).