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

C18H24F2N4O2S — CID 170158752

IUPAC[(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
SMILESCC1CCN1c1nc(N2C[C@@H]3C(CS(=O)O)[C@@H]3C2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C18H24F2N4O2S/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)/t10?,12-,13+,14?
InChIKeyKMQYKGQGESPUJM-AMZBWDOQSA-N
MW398.48 g/mol
LogP2.41
Rot. Bonds4

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

[(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid (PubChem CID 170158752) has the molecular formula C18H24F2N4O2S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid.

Molecular Properties

Compound Name[(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
PubChem CID170158752
Molecular FormulaC18H24F2N4O2S
Molecular Weight398.48 g/mol
Exact Mass398.16
IUPAC Name[(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
SMILESCC1CCN1c1nc(N2C[C@@H]3C(CS(=O)O)[C@@H]3C2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C18H24F2N4O2S/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)/t10?,12-,13+,14?
InChIKeyKMQYKGQGESPUJM-AMZBWDOQSA-N
XLogP2.41
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
The IUPAC name of [(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid (CID 170158752) is [(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid.
What is the SMILES notation for [(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
The canonical SMILES for [(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid is CC1CCN1c1nc(N2C[C@@H]3C(CS(=O)O)[C@@H]3C2)c2c(n1)C(F)(F)CCC2.
What is the InChIKey of [(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
The InChIKey is KMQYKGQGESPUJM-AMZBWDOQSA-N. The full InChI is InChI=1S/C18H24F2N4O2S/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)/t10?,12-,13+,14?.
What are the key properties of [(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
[(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid has a molecular weight of 398.48 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid is sourced from PubChem (CID 170158752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).