6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

C30H31FN4OS — CID 139396606

About 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 139396606) has the molecular formula C30H31FN4OS and a molecular weight of 514.67 g/mol. Its IUPAC name is 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

• Compound Name: 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
• PubChem CID: 139396606
• Molecular Formula: C30H31FN4OS
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.22
• IUPAC Name: 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
• SMILES: Nc1ccc2c(c1)CCCC(c1ccc3nsnc3c1)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C30H31FN4OS/c31-14-2-15-35-16-13-25(19-35)36-24-9-5-20(6-10-24)30-26(22-7-12-28-29(18-22)34-37-33-28)4-1-3-21-17-23(32)8-11-27(21)30/h5-12,17-18,25H,1-4,13-16,19,32H2
• InChIKey: UCHRLZHXEZZWPH-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 64.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The IUPAC name of 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 139396606) is 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

What is the SMILES notation for 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The canonical SMILES for 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is Nc1ccc2c(c1)CCCC(c1ccc3nsnc3c1)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

What is the InChIKey of 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The InChIKey is UCHRLZHXEZZWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4OS/c31-14-2-15-35-16-13-25(19-35)36-24-9-5-20(6-10-24)30-26(22-7-12-28-29(18-22)34-37-33-28)4-1-3-21-17-23(32)8-11-27(21)30/h5-12,17-18,25H,1-4,13-16,19,32H2.

What are the key properties of 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 514.67 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 139396606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).