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

C16H17N5O2 — CID 50748908

IUPAC11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCOc1cccc(NCc2nc3nc4c(c(=O)n3[nH]2)CCC4)c1
InChIInChI=1S/C16H17N5O2/c1-23-11-5-2-4-10(8-11)17-9-14-19-16-18-13-7-3-6-12(13)15(22)21(16)20-14/h2,4-5,8,17H,3,6-7,9H2,1H3,(H,18,19,20)
InChIKeyHPFOGUTXCHKBPF-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.53
Rot. Bonds4

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

11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 50748908) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID50748908
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCOc1cccc(NCc2nc3nc4c(c(=O)n3[nH]2)CCC4)c1
InChIInChI=1S/C16H17N5O2/c1-23-11-5-2-4-10(8-11)17-9-14-19-16-18-13-7-3-6-12(13)15(22)21(16)20-14/h2,4-5,8,17H,3,6-7,9H2,1H3,(H,18,19,20)
InChIKeyHPFOGUTXCHKBPF-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 ≤ 500311.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 50748770
2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 23610789
11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 2224143
2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 46263249
N-(4-chlorophenyl)-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide
CID 18531489
5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one
CID 135632393
2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 23610717
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135644892
2-(2-benzylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 7748671
N-(3-methoxyphenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 52900394
2-pyridin-3-yl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 6498209
N-(2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-11-yl)-2-phenylacetamide
CID 6461169

Frequently Asked Questions

What is the IUPAC name of 11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 50748908) is 11-[(3-methoxyanilino)methyl]-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-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is COc1cccc(NCc2nc3nc4c(c(=O)n3[nH]2)CCC4)c1.
What is the InChIKey of 11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is HPFOGUTXCHKBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-23-11-5-2-4-10(8-11)17-9-14-19-16-18-13-7-3-6-12(13)15(22)21(16)20-14/h2,4-5,8,17H,3,6-7,9H2,1H3,(H,18,19,20).
What are the key properties of 11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 311.35 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-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 50748908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).