(1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H29N3O4 — CID 171992300

IUPAC(1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@H]1[C@@H]2C[C@@H](CN(CC3COCCOC3)C2)c2cccc(=O)n21)N1CC=CC1
InChIInChI=1S/C22H29N3O4/c26-20-5-3-4-19-17-10-18(21(25(19)20)22(27)24-6-1-2-7-24)13-23(12-17)11-16-14-28-8-9-29-15-16/h1-5,16-18,21H,6-15H2/t17-,18+,21+/m0/s1
InChIKeyKFQAJTRZPKYQDR-WAOWUJCRSA-N
MW399.49 g/mol
LogP0.87
Rot. Bonds3

About (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171992300) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171992300
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@H]1[C@@H]2C[C@@H](CN(CC3COCCOC3)C2)c2cccc(=O)n21)N1CC=CC1
InChIInChI=1S/C22H29N3O4/c26-20-5-3-4-19-17-10-18(21(25(19)20)22(27)24-6-1-2-7-24)13-23(12-17)11-16-14-28-8-9-29-15-16/h1-5,16-18,21H,6-15H2/t17-,18+,21+/m0/s1
InChIKeyKFQAJTRZPKYQDR-WAOWUJCRSA-N
XLogP0.87
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171992300) is (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C([C@H]1[C@@H]2C[C@@H](CN(CC3COCCOC3)C2)c2cccc(=O)n21)N1CC=CC1.
What is the InChIKey of (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KFQAJTRZPKYQDR-WAOWUJCRSA-N. The full InChI is InChI=1S/C22H29N3O4/c26-20-5-3-4-19-17-10-18(21(25(19)20)22(27)24-6-1-2-7-24)13-23(12-17)11-16-14-28-8-9-29-15-16/h1-5,16-18,21H,6-15H2/t17-,18+,21+/m0/s1.
What are the key properties of (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 399.49 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171992300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).