6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine

C17H18N4O2 — CID 4123478

IUPAC6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine
SMILES[H]/N=c1\oc2ccc(OC)cc2cc1-c1nnc2n1CCCCC2
InChIInChI=1S/C17H18N4O2/c1-22-12-6-7-14-11(9-12)10-13(16(18)23-14)17-20-19-15-5-3-2-4-8-21(15)17/h6-7,9-10,18H,2-5,8H2,1H3/b18-16-
InChIKeyHRQKZPDYMOIBBH-VLGSPTGOSA-N
MW310.36 g/mol
LogP2.91
Rot. Bonds2

About 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine

6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine (PubChem CID 4123478) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine.

Molecular Properties

Compound Name6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine
PubChem CID4123478
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine
SMILES[H]/N=c1\oc2ccc(OC)cc2cc1-c1nnc2n1CCCCC2
InChIInChI=1S/C17H18N4O2/c1-22-12-6-7-14-11(9-12)10-13(16(18)23-14)17-20-19-15-5-3-2-4-8-21(15)17/h6-7,9-10,18H,2-5,8H2,1H3/b18-16-
InChIKeyHRQKZPDYMOIBBH-VLGSPTGOSA-N
XLogP2.91
TPSA76.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine with MolForge

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Related Compounds

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine
CID 2998492
3-[(2-isopropyl-5-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2120117
3-[(3-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2120112
10-Ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837449
10-Propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837450
10-Butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837451
10-Pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837452
10-Hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837453
10-Heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837454
10-Octoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837455
10-Phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837456
10-[(2-Fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837579

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine?
The IUPAC name of 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine (CID 4123478) is 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine.
What is the SMILES notation for 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine?
The canonical SMILES for 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine is [H]/N=c1\oc2ccc(OC)cc2cc1-c1nnc2n1CCCCC2.
What is the InChIKey of 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine?
The InChIKey is HRQKZPDYMOIBBH-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-22-12-6-7-14-11(9-12)10-13(16(18)23-14)17-20-19-15-5-3-2-4-8-21(15)17/h6-7,9-10,18H,2-5,8H2,1H3/b18-16-.
What are the key properties of 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine?
6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine has a molecular weight of 310.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine is sourced from PubChem (CID 4123478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).