8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C31H20BrFN2OS — CID 142854106

About 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide

8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 142854106) has the molecular formula C31H20BrFN2OS and a molecular weight of 567.48 g/mol. Its IUPAC name is 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

• Compound Name: 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• PubChem CID: 142854106
• Molecular Formula: C31H20BrFN2OS
• Molecular Weight: 567.48 g/mol
• Exact Mass: 566.05
• IUPAC Name: 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• SMILES: O=C(Nc1nc(-c2ccc(F)c3ccccc23)cs1)C12CC1C1(Br)c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C31H20BrFN2OS/c32-31-22-11-5-3-9-20(22)27(21-10-4-6-12-23(21)31)30(15-26(30)31)28(36)35-29-34-25(16-37-29)19-13-14-24(33)18-8-2-1-7-17(18)19/h1-14,16,26-27H,15H2,(H,34,35,36)
• InChIKey: ZELAZRJETKADQN-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The IUPAC name of 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 142854106) is 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

What is the SMILES notation for 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The canonical SMILES for 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide is O=C(Nc1nc(-c2ccc(F)c3ccccc23)cs1)C12CC1C1(Br)c3ccccc3C2c2ccccc21.

What is the InChIKey of 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The InChIKey is ZELAZRJETKADQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrFN2OS/c32-31-22-11-5-3-9-20(22)27(21-10-4-6-12-23(21)31)30(15-26(30)31)28(36)35-29-34-25(16-37-29)19-13-14-24(33)18-8-2-1-7-17(18)19/h1-14,16,26-27H,15H2,(H,34,35,36).

What are the key properties of 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 567.48 g/mol, XLogP of 7.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 142854106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).