10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine

C16H22N4O2 — CID 124731591

IUPAC10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
SMILESCOc1cccc2c1OCCCN(C[C@@H](C)n1cncn1)C2
InChIInChI=1S/C16H22N4O2/c1-13(20-12-17-11-18-20)9-19-7-4-8-22-16-14(10-19)5-3-6-15(16)21-2/h3,5-6,11-13H,4,7-10H2,1-2H3/t13-/m1/s1
InChIKeySFBZYGDNANKXHF-CYBMUJFWSA-N
MW302.38 g/mol
LogP2.13
Rot. Bonds4

About 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine

10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine (PubChem CID 124731591) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine.

Molecular Properties

Compound Name10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
PubChem CID124731591
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
SMILESCOc1cccc2c1OCCCN(C[C@@H](C)n1cncn1)C2
InChIInChI=1S/C16H22N4O2/c1-13(20-12-17-11-18-20)9-19-7-4-8-22-16-14(10-19)5-3-6-15(16)21-2/h3,5-6,11-13H,4,7-10H2,1-2H3/t13-/m1/s1
InChIKeySFBZYGDNANKXHF-CYBMUJFWSA-N
XLogP2.13
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine with MolForge

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Related Compounds

N-(2-ethoxy-3-methoxybenzyl)-1-methyl-1H-tetrazol-5-amine
CID 834552
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 760178
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-propyltetrazol-5-amine
CID 4725748
[2-(4-Fluoro-benzyloxy)-3-methoxy-benzyl]-[1,2,4]triazol-4-yl-amine
CID 652616
1-{4-[2-methoxy-4-(1-propen-1-yl)phenoxy]butyl}-1H-1,2,4-triazole
CID 2199894
(2-Allyloxy-3-ethoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
CID 2212990
1H-1,2,4-triazol-3-yl({2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)amin e
CID 1087688
(2-Allyloxy-3-methoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
CID 2215585
N-{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}-N-(4H-1,2,4-triazol-4-yl)amine
CID 667349
N-[2-(benzyloxy)-3-ethoxybenzyl]-4H-1,2,4-triazol-4-amine
CID 892189
1-{3-[2-methoxy-4-(1-propen-1-yl)phenoxy]propyl}-1H-1,2,4-triazole
CID 2199763
1-[[3-(2-Ethylhexoxy)phenyl]methyl]-1,2,4-triazole
CID 145968244

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The IUPAC name of 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine (CID 124731591) is 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine.
What is the SMILES notation for 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The canonical SMILES for 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine is COc1cccc2c1OCCCN(C[C@@H](C)n1cncn1)C2.
What is the InChIKey of 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The InChIKey is SFBZYGDNANKXHF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-13(20-12-17-11-18-20)9-19-7-4-8-22-16-14(10-19)5-3-6-15(16)21-2/h3,5-6,11-13H,4,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine has a molecular weight of 302.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine is sourced from PubChem (CID 124731591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).