2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C17H14N2O2 — CID 107384649

IUPAC2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(-c3coc4ccccc34)ncc21
InChIInChI=1S/C17H14N2O2/c20-15-7-3-2-6-14-12(15)9-18-17(19-14)13-10-21-16-8-4-1-5-11(13)16/h1,4-5,8-10H,2-3,6-7H2
InChIKeyCKIBGUMHZSHDHB-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.80
Rot. Bonds1

About 2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 107384649) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID107384649
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(-c3coc4ccccc34)ncc21
InChIInChI=1S/C17H14N2O2/c20-15-7-3-2-6-14-12(15)9-18-17(19-14)13-10-21-16-8-4-1-5-11(13)16/h1,4-5,8-10H,2-3,6-7H2
InChIKeyCKIBGUMHZSHDHB-UHFFFAOYSA-N
XLogP3.80
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyclopropylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 79971184
2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384720
2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107923929
2-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 62008259
2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384686
2-(5-fluoro-2-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 62388943
2-(1-methylpyrazol-3-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 65197881
2-(5-methylthiophen-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 62008267
2-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 62009261
2-amino-7,8-dihydro-6H-quinazolin-5-one;hydrochloride
CID 56777519
2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384711
2-(3-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 62009055

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 107384649) is 2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is O=C1CCCCc2nc(-c3coc4ccccc34)ncc21.
What is the InChIKey of 2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is CKIBGUMHZSHDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-15-7-3-2-6-14-12(15)9-18-17(19-14)13-10-21-16-8-4-1-5-11(13)16/h1,4-5,8-10H,2-3,6-7H2.
What are the key properties of 2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 278.31 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 107384649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).