N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C28H21ClN2O4 — CID 10227934

IUPACN-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(C#CCO)cc3c1=O)COC2c1ccccc1
InChIInChI=1S/C28H21ClN2O4/c29-22-10-8-18(9-11-22)15-30-27(34)24-16-31-25-21(17-35-28(31)20-6-2-1-3-7-20)13-19(5-4-12-32)14-23(25)26(24)33/h1-3,6-11,13-14,16,28,32H,12,15,17H2,(H,30,34)
InChIKeyGUHCEJBOYYKUMN-UHFFFAOYSA-N
MW484.94 g/mol
LogP4.01
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 10227934) has the molecular formula C28H21ClN2O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID10227934
Molecular FormulaC28H21ClN2O4
Molecular Weight484.94 g/mol
Exact Mass484.12
IUPAC NameN-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(C#CCO)cc3c1=O)COC2c1ccccc1
InChIInChI=1S/C28H21ClN2O4/c29-22-10-8-18(9-11-22)15-30-27(34)24-16-31-25-21(17-35-28(31)20-6-2-1-3-7-20)13-19(5-4-12-32)14-23(25)26(24)33/h1-3,6-11,13-14,16,28,32H,12,15,17H2,(H,30,34)
InChIKeyGUHCEJBOYYKUMN-UHFFFAOYSA-N
XLogP4.01
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 10227934) is N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(C#CCO)cc3c1=O)COC2c1ccccc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is GUHCEJBOYYKUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O4/c29-22-10-8-18(9-11-22)15-30-27(34)24-16-31-25-21(17-35-28(31)20-6-2-1-3-7-20)13-19(5-4-12-32)14-23(25)26(24)33/h1-3,6-11,13-14,16,28,32H,12,15,17H2,(H,30,34).
What are the key properties of N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 484.94 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 10227934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).