(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

C19H15BrFN5O2 — CID 142411947

IUPAC(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
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2cc(F)c(Br)cc21
InChIInChI=1S/C19H15BrFN5O2/c20-13-9-12-16(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/h1-2,4-6,9-11H,3,7-8H2,(H,23,24,27)/b2-1+
InChIKeyFBAATINMRHNZFW-OWOJBTEDSA-N
MW444.26 g/mol
LogP3.83
Rot. Bonds

About (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

(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 142411947) has the molecular formula C19H15BrFN5O2 and a molecular weight of 444.26 g/mol. Its IUPAC name is (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(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 CID142411947
Molecular FormulaC19H15BrFN5O2
Molecular Weight444.26 g/mol
Exact Mass443.04
IUPAC Name(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
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2cc(F)c(Br)cc21
InChIInChI=1S/C19H15BrFN5O2/c20-13-9-12-16(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/h1-2,4-6,9-11H,3,7-8H2,(H,23,24,27)/b2-1+
InChIKeyFBAATINMRHNZFW-OWOJBTEDSA-N
XLogP3.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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 (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 142411947) is (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 (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 (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.
What is the InChIKey of (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 FBAATINMRHNZFW-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H15BrFN5O2/c20-13-9-12-16(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/h1-2,4-6,9-11H,3,7-8H2,(H,23,24,27)/b2-1+.
What are the key properties of (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?
(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 444.26 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 142411947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).