7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine

C16H23NO2 — CID 13432829

IUPAC7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
SMILESCCCN1CCOC2c3cccc(OC)c3CCC21
InChIInChI=1S/C16H23NO2/c1-3-9-17-10-11-19-16-13-5-4-6-15(18-2)12(13)7-8-14(16)17/h4-6,14,16H,3,7-11H2,1-2H3
InChIKeyNVNQGYXAHVDXID-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.79
Rot. Bonds3

About 7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine

7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine (PubChem CID 13432829) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine.

Molecular Properties

Compound Name7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
PubChem CID13432829
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
SMILESCCCN1CCOC2c3cccc(OC)c3CCC21
InChIInChI=1S/C16H23NO2/c1-3-9-17-10-11-19-16-13-5-4-6-15(18-2)12(13)7-8-14(16)17/h4-6,14,16H,3,7-11H2,1-2H3
InChIKeyNVNQGYXAHVDXID-UHFFFAOYSA-N
XLogP2.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate
CID 44591564
4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
CID 10060538
(4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid
CID 69241169
(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720360
4-(2-methoxyphenyl)-1-propylpiperidine
CID 71653734
(4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 25015914
(2R)-2-(2,6-dimethoxyphenyl)-1-propylpyrrolidine
CID 124500725
(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one
CID 10730003
[(1S,2R)-5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-propylazanium
CID 56927818
1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one
CID 19021486
(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720463

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine?
The IUPAC name of 7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine (CID 13432829) is 7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine.
What is the SMILES notation for 7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine?
The canonical SMILES for 7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine is CCCN1CCOC2c3cccc(OC)c3CCC21.
What is the InChIKey of 7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine?
The InChIKey is NVNQGYXAHVDXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-9-17-10-11-19-16-13-5-4-6-15(18-2)12(13)7-8-14(16)17/h4-6,14,16H,3,7-11H2,1-2H3.
What are the key properties of 7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine?
7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine has a molecular weight of 261.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine is sourced from PubChem (CID 13432829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).