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

C16H23NO2 — CID 58421256

IUPAC(4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol
SMILESCCCN1C(O)CO[C@@H]2c3cc(C)ccc3CC[C@H]21
InChIInChI=1S/C16H23NO2/c1-3-8-17-14-7-6-12-5-4-11(2)9-13(12)16(14)19-10-15(17)18/h4-5,9,14-16,18H,3,6-8,10H2,1-2H3/t14-,15?,16-/m1/s1
InChIKeyKJWSLRQNCRRPSK-YTPLPTRZSA-N
MW261.36 g/mol
LogP2.41
Rot. Bonds2

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

(4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol (PubChem CID 58421256) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol.

Molecular Properties

Compound Name(4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol
PubChem CID58421256
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol
SMILESCCCN1C(O)CO[C@@H]2c3cc(C)ccc3CC[C@H]21
InChIInChI=1S/C16H23NO2/c1-3-8-17-14-7-6-12-5-4-11(2)9-13(12)16(14)19-10-15(17)18/h4-5,9,14-16,18H,3,6-8,10H2,1-2H3/t14-,15?,16-/m1/s1
InChIKeyKJWSLRQNCRRPSK-YTPLPTRZSA-N
XLogP2.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol?
The IUPAC name of (4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol (CID 58421256) is (4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol.
What is the SMILES notation for (4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol?
The canonical SMILES for (4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol is CCCN1C(O)CO[C@@H]2c3cc(C)ccc3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol?
The InChIKey is KJWSLRQNCRRPSK-YTPLPTRZSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-8-17-14-7-6-12-5-4-11(2)9-13(12)16(14)19-10-15(17)18/h4-5,9,14-16,18H,3,6-8,10H2,1-2H3/t14-,15?,16-/m1/s1.
What are the key properties of (4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol?
(4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol has a molecular weight of 261.36 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol is sourced from PubChem (CID 58421256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).