7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride

C19H26ClF2N3O2S — CID 161022286

IUPAC7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride
SMILESC.Cl.O=c1[nH]c(CS[C@@H]2CCNC[C@H]2F)nc2cc(OCC3CC3)cc(F)c12
InChIInChI=1S/C18H21F2N3O2S.CH4.ClH/c19-12-5-11(25-8-10-1-2-10)6-14-17(12)18(24)23-16(22-14)9-26-15-3-4-21-7-13(15)20;;/h5-6,10,13,15,21H,1-4,7-9H2,(H,22,23,24);1H4;1H/t13-,15-;;/m1../s1
InChIKeyAXSJNIBIPVOSIB-FVAFFMJJSA-N
MW433.95 g/mol
LogP3.84
Rot. Bonds6

About 7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride

7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride (PubChem CID 161022286) has the molecular formula C19H26ClF2N3O2S and a molecular weight of 433.95 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride.

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride
PubChem CID161022286
Molecular FormulaC19H26ClF2N3O2S
Molecular Weight433.95 g/mol
Exact Mass433.14
IUPAC Name7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride
SMILESC.Cl.O=c1[nH]c(CS[C@@H]2CCNC[C@H]2F)nc2cc(OCC3CC3)cc(F)c12
InChIInChI=1S/C18H21F2N3O2S.CH4.ClH/c19-12-5-11(25-8-10-1-2-10)6-14-17(12)18(24)23-16(22-14)9-26-15-3-4-21-7-13(15)20;;/h5-6,10,13,15,21H,1-4,7-9H2,(H,22,23,24);1H4;1H/t13-,15-;;/m1../s1
InChIKeyAXSJNIBIPVOSIB-FVAFFMJJSA-N
XLogP3.84
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.95
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride?
The IUPAC name of 7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride (CID 161022286) is 7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride.
What is the SMILES notation for 7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride?
The canonical SMILES for 7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride is C.Cl.O=c1[nH]c(CS[C@@H]2CCNC[C@H]2F)nc2cc(OCC3CC3)cc(F)c12.
What is the InChIKey of 7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride?
The InChIKey is AXSJNIBIPVOSIB-FVAFFMJJSA-N. The full InChI is InChI=1S/C18H21F2N3O2S.CH4.ClH/c19-12-5-11(25-8-10-1-2-10)6-14-17(12)18(24)23-16(22-14)9-26-15-3-4-21-7-13(15)20;;/h5-6,10,13,15,21H,1-4,7-9H2,(H,22,23,24);1H4;1H/t13-,15-;;/m1../s1.
What are the key properties of 7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride?
7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride has a molecular weight of 433.95 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride is sourced from PubChem (CID 161022286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).