5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C19H23F2N3O3S — CID 138696698

IUPAC5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OC[C@H]3CNC[C@H]3F)cc(F)c12
InChIInChI=1S/C19H23F2N3O3S/c20-14-5-12(27-9-11-7-22-8-15(11)21)6-16-18(14)19(25)24-17(23-16)10-28-13-1-3-26-4-2-13/h5-6,11,13,15,22H,1-4,7-10H2,(H,23,24,25)/t11-,15-/m1/s1
InChIKeyMHEFUQNSWJQRNC-IAQYHMDHSA-N
MW411.47 g/mol
LogP2.41
Rot. Bonds6

About 5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696698) has the molecular formula C19H23F2N3O3S and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696698
Molecular FormulaC19H23F2N3O3S
Molecular Weight411.47 g/mol
Exact Mass411.14
IUPAC Name5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OC[C@H]3CNC[C@H]3F)cc(F)c12
InChIInChI=1S/C19H23F2N3O3S/c20-14-5-12(27-9-11-7-22-8-15(11)21)6-16-18(14)19(25)24-17(23-16)10-28-13-1-3-26-4-2-13/h5-6,11,13,15,22H,1-4,7-10H2,(H,23,24,25)/t11-,15-/m1/s1
InChIKeyMHEFUQNSWJQRNC-IAQYHMDHSA-N
XLogP2.41
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696698) is 5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(OC[C@H]3CNC[C@H]3F)cc(F)c12.
What is the InChIKey of 5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is MHEFUQNSWJQRNC-IAQYHMDHSA-N. The full InChI is InChI=1S/C19H23F2N3O3S/c20-14-5-12(27-9-11-7-22-8-15(11)21)6-16-18(14)19(25)24-17(23-16)10-28-13-1-3-26-4-2-13/h5-6,11,13,15,22H,1-4,7-10H2,(H,23,24,25)/t11-,15-/m1/s1.
What are the key properties of 5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 411.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).