1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol

C17H25NO3 — CID 67800573

IUPAC1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol
SMILESCCC(O)c1ccc(OC)c2c1C[C@H]1OCCN(C)[C@@H]1C2
InChIInChI=1S/C17H25NO3/c1-4-15(19)11-5-6-16(20-3)13-9-14-17(10-12(11)13)21-8-7-18(14)2/h5-6,14-15,17,19H,4,7-10H2,1-3H3/t14-,15?,17-/m1/s1
InChIKeyRGOTZUBNDBELJY-XZDBBAETSA-N
MW291.39 g/mol
LogP1.94
Rot. Bonds3

About 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol

1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol (PubChem CID 67800573) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol.

Molecular Properties

Compound Name1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol
PubChem CID67800573
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol
SMILESCCC(O)c1ccc(OC)c2c1C[C@H]1OCCN(C)[C@@H]1C2
InChIInChI=1S/C17H25NO3/c1-4-15(19)11-5-6-16(20-3)13-9-14-17(10-12(11)13)21-8-7-18(14)2/h5-6,14-15,17,19H,4,7-10H2,1-3H3/t14-,15?,17-/m1/s1
InChIKeyRGOTZUBNDBELJY-XZDBBAETSA-N
XLogP1.94
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol?
The IUPAC name of 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol (CID 67800573) is 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol.
What is the SMILES notation for 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol?
The canonical SMILES for 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol is CCC(O)c1ccc(OC)c2c1C[C@H]1OCCN(C)[C@@H]1C2.
What is the InChIKey of 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol?
The InChIKey is RGOTZUBNDBELJY-XZDBBAETSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-15(19)11-5-6-16(20-3)13-9-14-17(10-12(11)13)21-8-7-18(14)2/h5-6,14-15,17,19H,4,7-10H2,1-3H3/t14-,15?,17-/m1/s1.
What are the key properties of 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol?
1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol has a molecular weight of 291.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol is sourced from PubChem (CID 67800573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).