N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide

C24H32N2O5 — CID 11212522

About N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide

N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide (PubChem CID 11212522) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide
• PubChem CID: 11212522
• Molecular Formula: C24H32N2O5
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.23
• IUPAC Name: N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide
• SMILES: COc1ccc2cc(C(=O)NC3(CO)CCCCCC3)c(=O)n3c2c1OCCCCC3
• InChI: InChI=1S/C24H32N2O5/c1-30-19-10-9-17-15-18(22(28)25-24(16-27)11-5-2-3-6-12-24)23(29)26-13-7-4-8-14-31-21(19)20(17)26/h9-10,15,27H,2-8,11-14,16H2,1H3,(H,25,28)
• InChIKey: YANFHWPXXJBKCB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide?

The IUPAC name of N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide (CID 11212522) is N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide.

What is the SMILES notation for N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide?

The canonical SMILES for N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide is COc1ccc2cc(C(=O)NC3(CO)CCCCCC3)c(=O)n3c2c1OCCCCC3.

What is the InChIKey of N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide?

The InChIKey is YANFHWPXXJBKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-30-19-10-9-17-15-18(22(28)25-24(16-27)11-5-2-3-6-12-24)23(29)26-13-7-4-8-14-31-21(19)20(17)26/h9-10,15,27H,2-8,11-14,16H2,1H3,(H,25,28).

What are the key properties of N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide?

N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide is sourced from PubChem (CID 11212522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).