3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

C18H16N2O3 — CID 2099265

IUPAC3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESO=c1oc2cc(Oc3ncccn3)ccc2c2c1CCCCC2
InChIInChI=1S/C18H16N2O3/c21-17-15-6-3-1-2-5-13(15)14-8-7-12(11-16(14)23-17)22-18-19-9-4-10-20-18/h4,7-11H,1-3,5-6H2
InChIKeyDGVYFPABUBUCJY-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.64
Rot. Bonds2

About 3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (PubChem CID 2099265) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.

Molecular Properties

Compound Name3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
PubChem CID2099265
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESO=c1oc2cc(Oc3ncccn3)ccc2c2c1CCCCC2
InChIInChI=1S/C18H16N2O3/c21-17-15-6-3-1-2-5-13(15)14-8-7-12(11-16(14)23-17)22-18-19-9-4-10-20-18/h4,7-11H,1-3,5-6H2
InChIKeyDGVYFPABUBUCJY-UHFFFAOYSA-N
XLogP3.64
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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7-Methoxy-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]chromen-2-one
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7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 76310766

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The IUPAC name of 3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (CID 2099265) is 3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.
What is the SMILES notation for 3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The canonical SMILES for 3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is O=c1oc2cc(Oc3ncccn3)ccc2c2c1CCCCC2.
What is the InChIKey of 3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The InChIKey is DGVYFPABUBUCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17-15-6-3-1-2-5-13(15)14-8-7-12(11-16(14)23-17)22-18-19-9-4-10-20-18/h4,7-11H,1-3,5-6H2.
What are the key properties of 3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one has a molecular weight of 308.34 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is sourced from PubChem (CID 2099265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).