3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C24H26N4O2 — CID 139776113

IUPAC3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCOc1ccc(C2=CCN(CCc3nnc4n3CCOc3ccccc3-4)CC2)cc1
InChIInChI=1S/C24H26N4O2/c1-29-20-8-6-18(7-9-20)19-10-13-27(14-11-19)15-12-23-25-26-24-21-4-2-3-5-22(21)30-17-16-28(23)24/h2-10H,11-17H2,1H3
InChIKeySVXSMCJACMCCOL-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.68
Rot. Bonds5

About 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 139776113) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID139776113
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCOc1ccc(C2=CCN(CCc3nnc4n3CCOc3ccccc3-4)CC2)cc1
InChIInChI=1S/C24H26N4O2/c1-29-20-8-6-18(7-9-20)19-10-13-27(14-11-19)15-12-23-25-26-24-21-4-2-3-5-22(21)30-17-16-28(23)24/h2-10H,11-17H2,1H3
InChIKeySVXSMCJACMCCOL-UHFFFAOYSA-N
XLogP3.68
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 139776113) is 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is COc1ccc(C2=CCN(CCc3nnc4n3CCOc3ccccc3-4)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is SVXSMCJACMCCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-29-20-8-6-18(7-9-20)19-10-13-27(14-11-19)15-12-23-25-26-24-21-4-2-3-5-22(21)30-17-16-28(23)24/h2-10H,11-17H2,1H3.
What are the key properties of 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 402.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 139776113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).