(1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

About (1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 133123974) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name	(1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID	133123974
Molecular Formula	C23H29N3O4
Molecular Weight	411.50 g/mol
Exact Mass	411.22
IUPAC Name	(1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILES	COc1cccc(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCCN(C)CC3)C4C2=O)c1
InChI	InChI=1S/C23H29N3O4/c1-24-9-4-10-25(12-11-24)21(27)19-18-7-8-23(30-18)15-26(22(28)20(19)23)14-16-5-3-6-17(13-16)29-2/h3,5-8,13,18-20H,4,9-12,14-15H2,1-2H3/t18-,19?,20?,23-/m1/s1
InChIKey	XAZNPQAJTJXJBZ-LYCVCJOSSA-N
XLogP	1.14
TPSA	62.32 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The IUPAC name of (1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 133123974) is (1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

What is the SMILES notation for (1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The canonical SMILES for (1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is COc1cccc(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCCN(C)CC3)C4C2=O)c1.

What is the InChIKey of (1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The InChIKey is XAZNPQAJTJXJBZ-LYCVCJOSSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-24-9-4-10-25(12-11-24)21(27)19-18-7-8-23(30-18)15-26(22(28)20(19)23)14-16-5-3-6-17(13-16)29-2/h3,5-8,13,18-20H,4,9-12,14-15H2,1-2H3/t18-,19?,20?,23-/m1/s1.

What are the key properties of (1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

(1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 411.50 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 133123974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).