4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one

C19H17FN2O2 — CID 46830655

IUPAC4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESCOc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1F
InChIInChI=1S/C19H17FN2O2/c1-24-16-9-7-12(10-15(16)20)17-14-8-6-11-4-2-3-5-13(11)18(14)22-19(23)21-17/h2-5,7,9-10,17H,6,8H2,1H3,(H2,21,22,23)
InChIKeySMTFSEUCWHMYDL-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.55
Rot. Bonds2

About 4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one

4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (PubChem CID 46830655) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
PubChem CID46830655
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESCOc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1F
InChIInChI=1S/C19H17FN2O2/c1-24-16-9-7-12(10-15(16)20)17-14-8-6-11-4-2-3-5-13(11)18(14)22-19(23)21-17/h2-5,7,9-10,17H,6,8H2,1H3,(H2,21,22,23)
InChIKeySMTFSEUCWHMYDL-UHFFFAOYSA-N
XLogP3.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (CID 46830655) is 4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is COc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The InChIKey is SMTFSEUCWHMYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-24-16-9-7-12(10-15(16)20)17-14-8-6-11-4-2-3-5-13(11)18(14)22-19(23)21-17/h2-5,7,9-10,17H,6,8H2,1H3,(H2,21,22,23).
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one has a molecular weight of 324.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is sourced from PubChem (CID 46830655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).