7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole

C21H24N2O — CID 90675208

IUPAC7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole
SMILESCCCCCCOc1ccc2c3c(ccc2c1)-c1[nH]ncc1CC3
InChIInChI=1S/C21H24N2O/c1-2-3-4-5-12-24-17-8-11-18-15(13-17)6-10-20-19(18)9-7-16-14-22-23-21(16)20/h6,8,10-11,13-14H,2-5,7,9,12H2,1H3,(H,22,23)
InChIKeyDNLPAVIFKLEYRA-UHFFFAOYSA-N
MW320.44 g/mol
LogP5.29
Rot. Bonds6

About 7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole

7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole (PubChem CID 90675208) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole.

Molecular Properties

Compound Name7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole
PubChem CID90675208
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole
SMILESCCCCCCOc1ccc2c3c(ccc2c1)-c1[nH]ncc1CC3
InChIInChI=1S/C21H24N2O/c1-2-3-4-5-12-24-17-8-11-18-15(13-17)6-10-20-19(18)9-7-16-14-22-23-21(16)20/h6,8,10-11,13-14H,2-5,7,9,12H2,1H3,(H,22,23)
InChIKeyDNLPAVIFKLEYRA-UHFFFAOYSA-N
XLogP5.29
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole?
The IUPAC name of 7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole (CID 90675208) is 7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole.
What is the SMILES notation for 7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole?
The canonical SMILES for 7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole is CCCCCCOc1ccc2c3c(ccc2c1)-c1[nH]ncc1CC3.
What is the InChIKey of 7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole?
The InChIKey is DNLPAVIFKLEYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-2-3-4-5-12-24-17-8-11-18-15(13-17)6-10-20-19(18)9-7-16-14-22-23-21(16)20/h6,8,10-11,13-14H,2-5,7,9,12H2,1H3,(H,22,23).
What are the key properties of 7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole?
7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole has a molecular weight of 320.44 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexoxy-10,11-dihydro-3H-naphtho[1,2-g]indazole is sourced from PubChem (CID 90675208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).