11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C24H24N4O2 — CID 165413945

IUPAC11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCCCCc1cn(CC2Cc3cn(-c4ccccc4)c4cccc(c34)C(=O)O2)nn1
InChIInChI=1S/C24H24N4O2/c1-2-3-8-18-15-27(26-25-18)16-20-13-17-14-28(19-9-5-4-6-10-19)22-12-7-11-21(23(17)22)24(29)30-20/h4-7,9-12,14-15,20H,2-3,8,13,16H2,1H3
InChIKeyDVSAAOQYLRZIGE-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.35
Rot. Bonds6

About 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 165413945) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID165413945
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCCCCc1cn(CC2Cc3cn(-c4ccccc4)c4cccc(c34)C(=O)O2)nn1
InChIInChI=1S/C24H24N4O2/c1-2-3-8-18-15-27(26-25-18)16-20-13-17-14-28(19-9-5-4-6-10-19)22-12-7-11-21(23(17)22)24(29)30-20/h4-7,9-12,14-15,20H,2-3,8,13,16H2,1H3
InChIKeyDVSAAOQYLRZIGE-UHFFFAOYSA-N
XLogP4.35
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

11-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165414134
ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate
CID 164619257
4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine
CID 104539224
2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 122233773
4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole
CID 66363059
3-benzyl-11-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164619619
4-butyl-1-phenyltriazole
CID 25191665
4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539389
2-(4-pentyltriazol-1-yl)-1-phenylethanone
CID 139241367
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
1-benzyl-4-pentyltriazole
CID 71590860

Frequently Asked Questions

What is the IUPAC name of 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 165413945) is 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CCCCc1cn(CC2Cc3cn(-c4ccccc4)c4cccc(c34)C(=O)O2)nn1.
What is the InChIKey of 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is DVSAAOQYLRZIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-2-3-8-18-15-27(26-25-18)16-20-13-17-14-28(19-9-5-4-6-10-19)22-12-7-11-21(23(17)22)24(29)30-20/h4-7,9-12,14-15,20H,2-3,8,13,16H2,1H3.
What are the key properties of 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 400.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 165413945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).