6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one

C20H18ClF2N3O2 — CID 177346579

IUPAC6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one
SMILESCc1c(Cl)ccc(F)c1[C@]1(Nc2cc(F)c3ncn(C)c(=O)c3c2)CCOC1
InChIInChI=1S/C20H18ClF2N3O2/c1-11-14(21)3-4-15(22)17(11)20(5-6-28-9-20)25-12-7-13-18(16(23)8-12)24-10-26(2)19(13)27/h3-4,7-8,10,25H,5-6,9H2,1-2H3/t20-/m0/s1
InChIKeyPIAPAPMVUQJGLS-FQEVSTJZSA-N
MW405.83 g/mol
LogP3.90
Rot. Bonds3

About 6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one

6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one (PubChem CID 177346579) has the molecular formula C20H18ClF2N3O2 and a molecular weight of 405.83 g/mol. Its IUPAC name is 6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one
PubChem CID177346579
Molecular FormulaC20H18ClF2N3O2
Molecular Weight405.83 g/mol
Exact Mass405.11
IUPAC Name6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one
SMILESCc1c(Cl)ccc(F)c1[C@]1(Nc2cc(F)c3ncn(C)c(=O)c3c2)CCOC1
InChIInChI=1S/C20H18ClF2N3O2/c1-11-14(21)3-4-15(22)17(11)20(5-6-28-9-20)25-12-7-13-18(16(23)8-12)24-10-26(2)19(13)27/h3-4,7-8,10,25H,5-6,9H2,1-2H3/t20-/m0/s1
InChIKeyPIAPAPMVUQJGLS-FQEVSTJZSA-N
XLogP3.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one?
The IUPAC name of 6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one (CID 177346579) is 6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one.
What is the SMILES notation for 6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one?
The canonical SMILES for 6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one is Cc1c(Cl)ccc(F)c1[C@]1(Nc2cc(F)c3ncn(C)c(=O)c3c2)CCOC1.
What is the InChIKey of 6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one?
The InChIKey is PIAPAPMVUQJGLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18ClF2N3O2/c1-11-14(21)3-4-15(22)17(11)20(5-6-28-9-20)25-12-7-13-18(16(23)8-12)24-10-26(2)19(13)27/h3-4,7-8,10,25H,5-6,9H2,1-2H3/t20-/m0/s1.
What are the key properties of 6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one?
6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one has a molecular weight of 405.83 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one is sourced from PubChem (CID 177346579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).