(3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one

C20H23NO3 — CID 98139416

About (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one

(3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one (PubChem CID 98139416) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one.

Molecular Properties

• Compound Name: (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one
• PubChem CID: 98139416
• Molecular Formula: C20H23NO3
• Molecular Weight: 325.41 g/mol
• Exact Mass: 325.17
• IUPAC Name: (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one
• SMILES: O=C(/C=C1\NCCc2cc3c(cc21)OCO3)C[C@H]1C[C@@H]2CC[C@@H]1C2
• InChI: InChI=1S/C20H23NO3/c22-16(7-15-6-12-1-2-13(15)5-12)9-18-17-10-20-19(23-11-24-20)8-14(17)3-4-21-18/h8-10,12-13,15,21H,1-7,11H2/b18-9-/t12-,13-,15-/m1/s1
• InChIKey: CBAXMSGGEBAKNN-ARRWDLOHSA-N
• XLogP: 3.30
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.41
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one?

The IUPAC name of (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one (CID 98139416) is (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one.

What is the SMILES notation for (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one?

The canonical SMILES for (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one is O=C(/C=C1\NCCc2cc3c(cc21)OCO3)C[C@H]1C[C@@H]2CC[C@@H]1C2.

What is the InChIKey of (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one?

The InChIKey is CBAXMSGGEBAKNN-ARRWDLOHSA-N. The full InChI is InChI=1S/C20H23NO3/c22-16(7-15-6-12-1-2-13(15)5-12)9-18-17-10-20-19(23-11-24-20)8-14(17)3-4-21-18/h8-10,12-13,15,21H,1-7,11H2/b18-9-/t12-,13-,15-/m1/s1.

What are the key properties of (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one?

(3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one has a molecular weight of 325.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one is sourced from PubChem (CID 98139416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).