2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one

C22H26FN3O4 — CID 53387673

IUPAC2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one
SMILESCOc1ccc2nc(-c3ccc(OC[C@@H](O)CNC(C)CF)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C22H26FN3O4/c1-14(11-23)24-12-16(27)13-30-17-6-4-15(5-7-17)21-25-20-9-8-18(29-3)10-19(20)22(28)26(21)2/h4-10,14,16,24,27H,11-13H2,1-3H3/t14?,16-/m0/s1
InChIKeyYZOOQGDAWJWLBX-WMCAAGNKSA-N
MW415.47 g/mol
LogP2.30
Rot. Bonds9

About 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one

2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one (PubChem CID 53387673) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one
PubChem CID53387673
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one
SMILESCOc1ccc2nc(-c3ccc(OC[C@@H](O)CNC(C)CF)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C22H26FN3O4/c1-14(11-23)24-12-16(27)13-30-17-6-4-15(5-7-17)21-25-20-9-8-18(29-3)10-19(20)22(28)26(21)2/h4-10,14,16,24,27H,11-13H2,1-3H3/t14?,16-/m0/s1
InChIKeyYZOOQGDAWJWLBX-WMCAAGNKSA-N
XLogP2.30
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one?
The IUPAC name of 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one (CID 53387673) is 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one?
The canonical SMILES for 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one is COc1ccc2nc(-c3ccc(OC[C@@H](O)CNC(C)CF)cc3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one?
The InChIKey is YZOOQGDAWJWLBX-WMCAAGNKSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-14(11-23)24-12-16(27)13-30-17-6-4-15(5-7-17)21-25-20-9-8-18(29-3)10-19(20)22(28)26(21)2/h4-10,14,16,24,27H,11-13H2,1-3H3/t14?,16-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one?
2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one has a molecular weight of 415.47 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-(1-fluoropropan-2-ylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one is sourced from PubChem (CID 53387673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).