1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one

C26H21ClN2O — CID 163898383

IUPAC1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(Cl)cc3c2n1-c1ccc(CC2C3C=CCCC32)cc1
InChIInChI=1S/C26H21ClN2O/c27-18-8-11-24-23(14-18)26-17(15-28-24)7-12-25(30)29(26)19-9-5-16(6-10-19)13-22-20-3-1-2-4-21(20)22/h1,3,5-12,14-15,20-22H,2,4,13H2
InChIKeyQHRJMTBDSQJRNF-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.95
Rot. Bonds3

About 1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one

1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one (PubChem CID 163898383) has the molecular formula C26H21ClN2O and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one
PubChem CID163898383
Molecular FormulaC26H21ClN2O
Molecular Weight412.92 g/mol
Exact Mass412.13
IUPAC Name1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(Cl)cc3c2n1-c1ccc(CC2C3C=CCCC32)cc1
InChIInChI=1S/C26H21ClN2O/c27-18-8-11-24-23(14-18)26-17(15-28-24)7-12-25(30)29(26)19-9-5-16(6-10-19)13-22-20-3-1-2-4-21(20)22/h1,3,5-12,14-15,20-22H,2,4,13H2
InChIKeyQHRJMTBDSQJRNF-UHFFFAOYSA-N
XLogP5.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one (CID 163898383) is 1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(Cl)cc3c2n1-c1ccc(CC2C3C=CCCC32)cc1.
What is the InChIKey of 1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one?
The InChIKey is QHRJMTBDSQJRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O/c27-18-8-11-24-23(14-18)26-17(15-28-24)7-12-25(30)29(26)19-9-5-16(6-10-19)13-22-20-3-1-2-4-21(20)22/h1,3,5-12,14-15,20-22H,2,4,13H2.
What are the key properties of 1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one?
1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one has a molecular weight of 412.92 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 163898383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).