11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C16H17N5O2 — CID 666933

IUPAC11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCOc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCC3
InChIInChI=1S/C16H17N5O2/c1-23-13-8-3-2-5-10(13)9-17-15-19-16-18-12-7-4-6-11(12)14(22)21(16)20-15/h2-3,5,8H,4,6-7,9H2,1H3,(H2,17,18,19,20)
InChIKeyFAAYGWFFPBKCFX-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.53
Rot. Bonds4

About 11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 666933) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID666933
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCOc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCC3
InChIInChI=1S/C16H17N5O2/c1-23-13-8-3-2-5-10(13)9-17-15-19-16-18-12-7-4-6-11(12)14(22)21(16)20-15/h2-3,5,8H,4,6-7,9H2,1H3,(H2,17,18,19,20)
InChIKeyFAAYGWFFPBKCFX-UHFFFAOYSA-N
XLogP1.53
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-(7-oxo-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 1877725
6-chloro-2-[(3-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2028874
2-[(2-methoxybenzyl)amino]-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 666620
N-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxybenzamide
CID 930080
Methyl {2-[(2-methoxybenzyl)amino]-5-methyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate
CID 1960346
2-[(4-methoxybenzyl)amino]-3,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 1970334
N-(7-hydroxy-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methoxybenzamide
CID 6485785
2-amino-5-cyclopropyl-6-[(4-methoxyphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155527193
2-amino-5-cyclopropyl-6-[(2-methoxyphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155536512
2-amino-5-cyclopropyl-6-[(3-methoxyphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155545321
6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2037556
5-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1448299

Frequently Asked Questions

What is the IUPAC name of 11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 666933) is 11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is COc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCC3.
What is the InChIKey of 11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is FAAYGWFFPBKCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-23-13-8-3-2-5-10(13)9-17-15-19-16-18-12-7-4-6-11(12)14(22)21(16)20-15/h2-3,5,8H,4,6-7,9H2,1H3,(H2,17,18,19,20).
What are the key properties of 11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 311.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-methoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 666933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).