(1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H18Cl2N2O3 — CID 98184544

About (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98184544) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 98184544
• Molecular Formula: C22H18Cl2N2O3
• Molecular Weight: 429.30 g/mol
• Exact Mass: 428.07
• IUPAC Name: (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C22H18Cl2N2O3/c23-15-4-5-16(17(24)9-15)19-6-7-20(29-19)22(28)25-10-13-8-14(12-25)18-2-1-3-21(27)26(18)11-13/h1-7,9,13-14H,8,10-12H2/t13-,14-/m0/s1
• InChIKey: LHPQSRRKPNSPDW-KBPBESRZSA-N
• XLogP: 4.67
• TPSA: 55.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.30
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98184544) is (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is LHPQSRRKPNSPDW-KBPBESRZSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c23-15-4-5-16(17(24)9-15)19-6-7-20(29-19)22(28)25-10-13-8-14(12-25)18-2-1-3-21(27)26(18)11-13/h1-7,9,13-14H,8,10-12H2/t13-,14-/m0/s1.

What are the key properties of (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 429.30 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98184544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).