3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one

C27H23ClN4O5 — CID 170082132

IUPAC3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(c12)NC1(CCOC(CO)C1)C(=O)N3
InChIInChI=1S/C27H23ClN4O5/c28-20-10-16(37-15-4-2-1-3-5-15)6-7-18(20)24(34)19-12-29-25-22(19)23-21(13-30-25)31-26(35)27(32-23)8-9-36-17(11-27)14-33/h1-7,10,12-13,17,32-33H,8-9,11,14H2,(H,29,30)(H,31,35)
InChIKeyJKKWEXQCGBDOFX-UHFFFAOYSA-N
MW518.96 g/mol
LogP4.51
Rot. Bonds5

About 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one

3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one (PubChem CID 170082132) has the molecular formula C27H23ClN4O5 and a molecular weight of 518.96 g/mol. Its IUPAC name is 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one.

Molecular Properties

Compound Name3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one
PubChem CID170082132
Molecular FormulaC27H23ClN4O5
Molecular Weight518.96 g/mol
Exact Mass518.14
IUPAC Name3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(c12)NC1(CCOC(CO)C1)C(=O)N3
InChIInChI=1S/C27H23ClN4O5/c28-20-10-16(37-15-4-2-1-3-5-15)6-7-18(20)24(34)19-12-29-25-22(19)23-21(13-30-25)31-26(35)27(32-23)8-9-36-17(11-27)14-33/h1-7,10,12-13,17,32-33H,8-9,11,14H2,(H,29,30)(H,31,35)
InChIKeyJKKWEXQCGBDOFX-UHFFFAOYSA-N
XLogP4.51
TPSA125.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one?
The IUPAC name of 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one (CID 170082132) is 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one.
What is the SMILES notation for 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one?
The canonical SMILES for 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(c12)NC1(CCOC(CO)C1)C(=O)N3.
What is the InChIKey of 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one?
The InChIKey is JKKWEXQCGBDOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5/c28-20-10-16(37-15-4-2-1-3-5-15)6-7-18(20)24(34)19-12-29-25-22(19)23-21(13-30-25)31-26(35)27(32-23)8-9-36-17(11-27)14-33/h1-7,10,12-13,17,32-33H,8-9,11,14H2,(H,29,30)(H,31,35).
What are the key properties of 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one?
3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one has a molecular weight of 518.96 g/mol, XLogP of 4.51, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one is sourced from PubChem (CID 170082132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).