N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C44H42Cl2N4O7 — CID 158438277

About N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 158438277) has the molecular formula C44H42Cl2N4O7 and a molecular weight of 809.75 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
• PubChem CID: 158438277
• Molecular Formula: C44H42Cl2N4O7
• Molecular Weight: 809.75 g/mol
• Exact Mass: 808.24
• IUPAC Name: N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
• SMILES: CCCc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CCO2.O=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(CCCO)cc3c1=O)OCC2
• InChI: InChI=1S/C22H21ClN2O4.C22H21ClN2O3/c23-16-5-3-14(4-6-16)12-24-22(28)18-13-25-7-9-29-19-11-15(2-1-8-26)10-17(20(19)25)21(18)27;1-2-3-15-10-17-20-19(11-15)28-9-8-25(20)13-18(21(17)26)22(27)24-12-14-4-6-16(23)7-5-14/h3-6,10-11,13,26H,1-2,7-9,12H2,(H,24,28);4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,24,27)
• InChIKey: HCMOXRUMDAMMOK-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 140.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.75
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 158438277) is N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is CCCc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CCO2.O=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(CCCO)cc3c1=O)OCC2.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The InChIKey is HCMOXRUMDAMMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4.C22H21ClN2O3/c23-16-5-3-14(4-6-16)12-24-22(28)18-13-25-7-9-29-19-11-15(2-1-8-26)10-17(20(19)25)21(18)27;1-2-3-15-10-17-20-19(11-15)28-9-8-25(20)13-18(21(17)26)22(27)24-12-14-4-6-16(23)7-5-14/h3-6,10-11,13,26H,1-2,7-9,12H2,(H,24,28);4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,24,27).

What are the key properties of N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 809.75 g/mol, XLogP of 6.83, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 158438277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).