7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C17H17NO — CID 166240128

IUPAC7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCC1CCc2ccc(-c3ccncc3)cc2C(=O)C1
InChIInChI=1S/C17H17NO/c1-12-2-3-14-4-5-15(11-16(14)17(19)10-12)13-6-8-18-9-7-13/h4-9,11-12H,2-3,10H2,1H3
InChIKeyASARMFJKRQCGFY-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.90
Rot. Bonds1

About 7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 166240128) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID166240128
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCC1CCc2ccc(-c3ccncc3)cc2C(=O)C1
InChIInChI=1S/C17H17NO/c1-12-2-3-14-4-5-15(11-16(14)17(19)10-12)13-6-8-18-9-7-13/h4-9,11-12H,2-3,10H2,1H3
InChIKeyASARMFJKRQCGFY-UHFFFAOYSA-N
XLogP3.90
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 166240128) is 7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is CC1CCc2ccc(-c3ccncc3)cc2C(=O)C1.
What is the InChIKey of 7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is ASARMFJKRQCGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12-2-3-14-4-5-15(11-16(14)17(19)10-12)13-6-8-18-9-7-13/h4-9,11-12H,2-3,10H2,1H3.
What are the key properties of 7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 251.33 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-pyridin-4-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 166240128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).