(1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H25ClN2O5 — CID 99980237

About (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99980237) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 99980237
• Molecular Formula: C26H25ClN2O5
• Molecular Weight: 480.95 g/mol
• Exact Mass: 480.15
• IUPAC Name: (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C26H25ClN2O5/c1-14(25(31)28-11-15-8-16(13-28)21-6-3-7-24(30)29(21)12-15)33-23-10-22-19(9-20(23)27)17-4-2-5-18(17)26(32)34-22/h3,6-7,9-10,14-16H,2,4-5,8,11-13H2,1H3/t14-,15+,16-/m1/s1
• InChIKey: JFNMDBVMRGQXAH-OWCLPIDISA-N
• XLogP: 3.51
• TPSA: 81.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.95
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99980237) is (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is JFNMDBVMRGQXAH-OWCLPIDISA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-14(25(31)28-11-15-8-16(13-28)21-6-3-7-24(30)29(21)12-15)33-23-10-22-19(9-20(23)27)17-4-2-5-18(17)26(32)34-22/h3,6-7,9-10,14-16H,2,4-5,8,11-13H2,1H3/t14-,15+,16-/m1/s1.

What are the key properties of (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 480.95 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99980237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).