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

C27H22N4O3 — CID 165414134

IUPAC11-[[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
SMILESCOc1ccc(-c2cn(CC3Cc4cn(-c5ccccc5)c5cccc(c45)C(=O)O3)nn2)cc1
InChIInChI=1S/C27H22N4O3/c1-33-21-12-10-18(11-13-21)24-17-30(29-28-24)16-22-14-19-15-31(20-6-3-2-4-7-20)25-9-5-8-23(26(19)25)27(32)34-22/h2-13,15,17,22H,14,16H2,1H3
InChIKeyNXMWJTCBAZUCPH-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.68
Rot. Bonds5

About 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

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 (PubChem CID 165414134) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[[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
PubChem CID165414134
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name11-[[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
SMILESCOc1ccc(-c2cn(CC3Cc4cn(-c5ccccc5)c5cccc(c45)C(=O)O3)nn2)cc1
InChIInChI=1S/C27H22N4O3/c1-33-21-12-10-18(11-13-21)24-17-30(29-28-24)16-22-14-19-15-31(20-6-3-2-4-7-20)25-9-5-8-23(26(19)25)27(32)34-22/h2-13,15,17,22H,14,16H2,1H3
InChIKeyNXMWJTCBAZUCPH-UHFFFAOYSA-N
XLogP4.68
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cn(CC3Cc4cn(-c5ccccc5)c5cccc(c45)C(=O)O3)nn2)cc1.
What is the InChIKey of 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?
The InChIKey is NXMWJTCBAZUCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-33-21-12-10-18(11-13-21)24-17-30(29-28-24)16-22-14-19-15-31(20-6-3-2-4-7-20)25-9-5-8-23(26(19)25)27(32)34-22/h2-13,15,17,22H,14,16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 450.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165414134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).