2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol

C26H29NO2 — CID 57139137

IUPAC2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
SMILESCCCN1CC(Cc2cccc3ccccc23)OC2c3cc(O)ccc3CCC21
InChIInChI=1S/C26H29NO2/c1-2-14-27-17-22(15-20-8-5-7-18-6-3-4-9-23(18)20)29-26-24-16-21(28)12-10-19(24)11-13-25(26)27/h3-10,12,16,22,25-26,28H,2,11,13-15,17H2,1H3
InChIKeyZQHFCQBJQKPOSU-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.25
Rot. Bonds4

About 2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol

2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol (PubChem CID 57139137) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
PubChem CID57139137
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
SMILESCCCN1CC(Cc2cccc3ccccc23)OC2c3cc(O)ccc3CCC21
InChIInChI=1S/C26H29NO2/c1-2-14-27-17-22(15-20-8-5-7-18-6-3-4-9-23(18)20)29-26-24-16-21(28)12-10-19(24)11-13-25(26)27/h3-10,12,16,22,25-26,28H,2,11,13-15,17H2,1H3
InChIKeyZQHFCQBJQKPOSU-UHFFFAOYSA-N
XLogP5.25
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol?
The IUPAC name of 2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol (CID 57139137) is 2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol.
What is the SMILES notation for 2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol?
The canonical SMILES for 2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol is CCCN1CC(Cc2cccc3ccccc23)OC2c3cc(O)ccc3CCC21.
What is the InChIKey of 2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol?
The InChIKey is ZQHFCQBJQKPOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-2-14-27-17-22(15-20-8-5-7-18-6-3-4-9-23(18)20)29-26-24-16-21(28)12-10-19(24)11-13-25(26)27/h3-10,12,16,22,25-26,28H,2,11,13-15,17H2,1H3.
What are the key properties of 2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol?
2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol has a molecular weight of 387.52 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol is sourced from PubChem (CID 57139137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).