(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C21H30FN3O3S — CID 170753774

IUPAC(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C)c(C3(C)CCOCC3)nc12
InChIInChI=1S/C21H30FN3O3S/c1-13(24-29(27)20(2,3)4)15-11-14(22)12-16-17(15)23-19(25(6)18(16)26)21(5)7-9-28-10-8-21/h11-13,24H,7-10H2,1-6H3/t13-,29-/m1/s1
InChIKeyMCDNWHKBUBYOAM-JYCIKRDWSA-N
MW423.55 g/mol
LogP3.25
Rot. Bonds4

About (R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 170753774) has the molecular formula C21H30FN3O3S and a molecular weight of 423.55 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID170753774
Molecular FormulaC21H30FN3O3S
Molecular Weight423.55 g/mol
Exact Mass423.20
IUPAC Name(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C)c(C3(C)CCOCC3)nc12
InChIInChI=1S/C21H30FN3O3S/c1-13(24-29(27)20(2,3)4)15-11-14(22)12-16-17(15)23-19(25(6)18(16)26)21(5)7-9-28-10-8-21/h11-13,24H,7-10H2,1-6H3/t13-,29-/m1/s1
InChIKeyMCDNWHKBUBYOAM-JYCIKRDWSA-N
XLogP3.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 170753774) is (R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is C[C@@H](N[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C)c(C3(C)CCOCC3)nc12.
What is the InChIKey of (R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is MCDNWHKBUBYOAM-JYCIKRDWSA-N. The full InChI is InChI=1S/C21H30FN3O3S/c1-13(24-29(27)20(2,3)4)15-11-14(22)12-16-17(15)23-19(25(6)18(16)26)21(5)7-9-28-10-8-21/h11-13,24H,7-10H2,1-6H3/t13-,29-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 423.55 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170753774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).