(8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one

C38H30Br2F2N10O4 — CID 157204949

About (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one

(8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one (PubChem CID 157204949) has the molecular formula C38H30Br2F2N10O4 and a molecular weight of 888.53 g/mol. Its IUPAC name is (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one.

Molecular Properties

• Compound Name: (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
• PubChem CID: 157204949
• Molecular Formula: C38H30Br2F2N10O4
• Molecular Weight: 888.53 g/mol
• Exact Mass: 886.08
• IUPAC Name: (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
• SMILES: O=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2cc(F)c(Br)cc21.O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCOc2cc(F)c(Br)cc21
• InChI: InChI=1S/2C19H15BrFN5O2/c2*20-13-9-12-16(10-14(13)21)28-8-3-1-2-7-26-11-22-25-18(26)15-5-4-6-17(23-15)24-19(12)27/h2*1-2,4-6,9-11H,3,7-8H2,(H,23,24,27)/b2-1+;2-1-
• InChIKey: ARFYBRGGLUIKOE-KDTZGSNLSA-N
• XLogP: 7.67
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.53
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?

The IUPAC name of (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one (CID 157204949) is (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one.

What is the SMILES notation for (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?

The canonical SMILES for (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one is O=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2cc(F)c(Br)cc21.O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCOc2cc(F)c(Br)cc21.

What is the InChIKey of (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?

The InChIKey is ARFYBRGGLUIKOE-KDTZGSNLSA-N. The full InChI is InChI=1S/2C19H15BrFN5O2/c2*20-13-9-12-16(10-14(13)21)28-8-3-1-2-7-26-11-22-25-18(26)15-5-4-6-17(23-15)24-19(12)27/h2*1-2,4-6,9-11H,3,7-8H2,(H,23,24,27)/b2-1+;2-1-.

What are the key properties of (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?

(8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one has a molecular weight of 888.53 g/mol, XLogP of 7.67, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;(8E)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one is sourced from PubChem (CID 157204949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).