N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide

C21H25N3O4 — CID 51815012

About N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide

N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide (PubChem CID 51815012) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide
• PubChem CID: 51815012
• Molecular Formula: C21H25N3O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide
• SMILES: O=C(CCCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCc1ccco1
• InChI: InChI=1S/C21H25N3O4/c25-19(22-11-17-4-3-9-28-17)6-2-7-20(26)23-12-15-10-16(14-23)18-5-1-8-21(27)24(18)13-15/h1,3-5,8-9,15-16H,2,6-7,10-14H2,(H,22,25)/t15-,16+/m1/s1
• InChIKey: RJAGVPMSXZVMAF-CVEARBPZSA-N
• XLogP: 1.87
• TPSA: 84.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide?

The IUPAC name of N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide (CID 51815012) is N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide?

The canonical SMILES for N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide is O=C(CCCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCc1ccco1.

What is the InChIKey of N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide?

The InChIKey is RJAGVPMSXZVMAF-CVEARBPZSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-19(22-11-17-4-3-9-28-17)6-2-7-20(26)23-12-15-10-16(14-23)18-5-1-8-21(27)24(18)13-15/h1,3-5,8-9,15-16H,2,6-7,10-14H2,(H,22,25)/t15-,16+/m1/s1.

What are the key properties of N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide?

N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide has a molecular weight of 383.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide is sourced from PubChem (CID 51815012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).