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

C24H33N3O5 — CID 110212743

IUPAC2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide
SMILESCOc1ccc2c(c1)OC1(CCC(=O)N(C(C)C(=O)NC3CCCCC3C)CC1)NC2=O
InChIInChI=1S/C24H33N3O5/c1-15-6-4-5-7-19(15)25-22(29)16(2)27-13-12-24(11-10-21(27)28)26-23(30)18-9-8-17(31-3)14-20(18)32-24/h8-9,14-16,19H,4-7,10-13H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyCPDBVUYVTNBKOB-UHFFFAOYSA-N
MW443.54 g/mol
LogP2.61
Rot. Bonds4

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

2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide (PubChem CID 110212743) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide.

Molecular Properties

Compound Name2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide
PubChem CID110212743
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide
SMILESCOc1ccc2c(c1)OC1(CCC(=O)N(C(C)C(=O)NC3CCCCC3C)CC1)NC2=O
InChIInChI=1S/C24H33N3O5/c1-15-6-4-5-7-19(15)25-22(29)16(2)27-13-12-24(11-10-21(27)28)26-23(30)18-9-8-17(31-3)14-20(18)32-24/h8-9,14-16,19H,4-7,10-13H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyCPDBVUYVTNBKOB-UHFFFAOYSA-N
XLogP2.61
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide?
The IUPAC name of 2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide (CID 110212743) is 2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide.
What is the SMILES notation for 2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide?
The canonical SMILES for 2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide is COc1ccc2c(c1)OC1(CCC(=O)N(C(C)C(=O)NC3CCCCC3C)CC1)NC2=O.
What is the InChIKey of 2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide?
The InChIKey is CPDBVUYVTNBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-15-6-4-5-7-19(15)25-22(29)16(2)27-13-12-24(11-10-21(27)28)26-23(30)18-9-8-17(31-3)14-20(18)32-24/h8-9,14-16,19H,4-7,10-13H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide?
2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide has a molecular weight of 443.54 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide is sourced from PubChem (CID 110212743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).