15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

C18H15BrFN5O2 — CID 138458878

IUPAC15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(Br)cc21
InChIInChI=1S/C18H15BrFN5O2/c19-12-8-11-15(9-13(12)20)27-7-2-1-6-25-10-21-24-17(25)14-4-3-5-16(22-14)23-18(11)26/h3-5,8-10H,1-2,6-7H2,(H,22,23,26)
InChIKeyLBDNNHQGRDBVKF-UHFFFAOYSA-N
MW432.25 g/mol
LogP3.67
Rot. Bonds

About 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (PubChem CID 138458878) has the molecular formula C18H15BrFN5O2 and a molecular weight of 432.25 g/mol. Its IUPAC name is 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

Molecular Properties

Compound Name15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
PubChem CID138458878
Molecular FormulaC18H15BrFN5O2
Molecular Weight432.25 g/mol
Exact Mass431.04
IUPAC Name15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(Br)cc21
InChIInChI=1S/C18H15BrFN5O2/c19-12-8-11-15(9-13(12)20)27-7-2-1-6-25-10-21-24-17(25)14-4-3-5-16(22-14)23-18(11)26/h3-5,8-10H,1-2,6-7H2,(H,22,23,26)
InChIKeyLBDNNHQGRDBVKF-UHFFFAOYSA-N
XLogP3.67
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The IUPAC name of 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (CID 138458878) is 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.
What is the SMILES notation for 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The canonical SMILES for 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(Br)cc21.
What is the InChIKey of 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The InChIKey is LBDNNHQGRDBVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O2/c19-12-8-11-15(9-13(12)20)27-7-2-1-6-25-10-21-24-17(25)14-4-3-5-16(22-14)23-18(11)26/h3-5,8-10H,1-2,6-7H2,(H,22,23,26).
What are the key properties of 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one has a molecular weight of 432.25 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is sourced from PubChem (CID 138458878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).