6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one

C23H28FN3O2 — CID 58187208

IUPAC6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one
SMILESCOC[C@H](Cc1ccccc1)n1c(C)nc2ccc(N(C)CCCF)cc2c1=O
InChIInChI=1S/C23H28FN3O2/c1-17-25-22-11-10-19(26(2)13-7-12-24)15-21(22)23(28)27(17)20(16-29-3)14-18-8-5-4-6-9-18/h4-6,8-11,15,20H,7,12-14,16H2,1-3H3/t20-/m0/s1
InChIKeyCILDJMWQQORMLP-FQEVSTJZSA-N
MW397.49 g/mol
LogP3.93
Rot. Bonds9

About 6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one

6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one (PubChem CID 58187208) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one
PubChem CID58187208
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one
SMILESCOC[C@H](Cc1ccccc1)n1c(C)nc2ccc(N(C)CCCF)cc2c1=O
InChIInChI=1S/C23H28FN3O2/c1-17-25-22-11-10-19(26(2)13-7-12-24)15-21(22)23(28)27(17)20(16-29-3)14-18-8-5-4-6-9-18/h4-6,8-11,15,20H,7,12-14,16H2,1-3H3/t20-/m0/s1
InChIKeyCILDJMWQQORMLP-FQEVSTJZSA-N
XLogP3.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one?
The IUPAC name of 6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one (CID 58187208) is 6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one?
The canonical SMILES for 6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one is COC[C@H](Cc1ccccc1)n1c(C)nc2ccc(N(C)CCCF)cc2c1=O.
What is the InChIKey of 6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one?
The InChIKey is CILDJMWQQORMLP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-17-25-22-11-10-19(26(2)13-7-12-24)15-21(22)23(28)27(17)20(16-29-3)14-18-8-5-4-6-9-18/h4-6,8-11,15,20H,7,12-14,16H2,1-3H3/t20-/m0/s1.
What are the key properties of 6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one?
6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one has a molecular weight of 397.49 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoropropyl(methyl)amino]-3-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one is sourced from PubChem (CID 58187208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).