2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide

C25H34N2O5 — CID 110213146

IUPAC2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide
SMILESCOc1ccc2c(c1)OC1(CCC(=O)N(C(C)C(=O)NC3CCC(C)CC3)CC1)CC2=O
InChIInChI=1S/C25H34N2O5/c1-16-4-6-18(7-5-16)26-24(30)17(2)27-13-12-25(11-10-23(27)29)15-21(28)20-9-8-19(31-3)14-22(20)32-25/h8-9,14,16-18H,4-7,10-13,15H2,1-3H3,(H,26,30)
InChIKeyGTIDIQQNLHPTSR-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.50
Rot. Bonds4

About 2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide

2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide (PubChem CID 110213146) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide.

Molecular Properties

Compound Name2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide
PubChem CID110213146
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide
SMILESCOc1ccc2c(c1)OC1(CCC(=O)N(C(C)C(=O)NC3CCC(C)CC3)CC1)CC2=O
InChIInChI=1S/C25H34N2O5/c1-16-4-6-18(7-5-16)26-24(30)17(2)27-13-12-25(11-10-23(27)29)15-21(28)20-9-8-19(31-3)14-22(20)32-25/h8-9,14,16-18H,4-7,10-13,15H2,1-3H3,(H,26,30)
InChIKeyGTIDIQQNLHPTSR-UHFFFAOYSA-N
XLogP3.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide?
The IUPAC name of 2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide (CID 110213146) is 2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide.
What is the SMILES notation for 2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide?
The canonical SMILES for 2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide is COc1ccc2c(c1)OC1(CCC(=O)N(C(C)C(=O)NC3CCC(C)CC3)CC1)CC2=O.
What is the InChIKey of 2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide?
The InChIKey is GTIDIQQNLHPTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-16-4-6-18(7-5-16)26-24(30)17(2)27-13-12-25(11-10-23(27)29)15-21(28)20-9-8-19(31-3)14-22(20)32-25/h8-9,14,16-18H,4-7,10-13,15H2,1-3H3,(H,26,30).
What are the key properties of 2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide?
2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide has a molecular weight of 442.56 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide is sourced from PubChem (CID 110213146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).