(8S)-15-bromo-14-fluoro-8-methyl-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

C19H17BrFN5O2 — CID 142411957

IUPAC(8S)-15-bromo-14-fluoro-8-methyl-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
SMILESC[C@H]1CCOc2cc(F)c(Br)cc2C(=O)Nc2cccc(n2)-c2nncn2C1
InChIInChI=1S/C19H17BrFN5O2/c1-11-5-6-28-16-8-14(21)13(20)7-12(16)19(27)24-17-4-2-3-15(23-17)18-25-22-10-26(18)9-11/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,23,24,27)/t11-/m0/s1
InChIKeyAJKWCFDRBWAFCY-NSHDSACASA-N
MW446.28 g/mol
LogP3.91
Rot. Bonds

About (8S)-15-bromo-14-fluoro-8-methyl-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

(8S)-15-bromo-14-fluoro-8-methyl-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 142411957) has the molecular formula C19H17BrFN5O2 and a molecular weight of 446.28 g/mol. Its IUPAC name is (8S)-15-bromo-14-fluoro-8-methyl-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 Name(8S)-15-bromo-14-fluoro-8-methyl-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 CID142411957
Molecular FormulaC19H17BrFN5O2
Molecular Weight446.28 g/mol
Exact Mass445.05
IUPAC Name(8S)-15-bromo-14-fluoro-8-methyl-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
SMILESC[C@H]1CCOc2cc(F)c(Br)cc2C(=O)Nc2cccc(n2)-c2nncn2C1
InChIInChI=1S/C19H17BrFN5O2/c1-11-5-6-28-16-8-14(21)13(20)7-12(16)19(27)24-17-4-2-3-15(23-17)18-25-22-10-26(18)9-11/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,23,24,27)/t11-/m0/s1
InChIKeyAJKWCFDRBWAFCY-NSHDSACASA-N
XLogP3.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8S)-15-bromo-14-fluoro-8-methyl-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 (8S)-15-bromo-14-fluoro-8-methyl-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 (8S)-15-bromo-14-fluoro-8-methyl-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 142411957) is (8S)-15-bromo-14-fluoro-8-methyl-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 (8S)-15-bromo-14-fluoro-8-methyl-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 (8S)-15-bromo-14-fluoro-8-methyl-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 C[C@H]1CCOc2cc(F)c(Br)cc2C(=O)Nc2cccc(n2)-c2nncn2C1.
What is the InChIKey of (8S)-15-bromo-14-fluoro-8-methyl-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 AJKWCFDRBWAFCY-NSHDSACASA-N. The full InChI is InChI=1S/C19H17BrFN5O2/c1-11-5-6-28-16-8-14(21)13(20)7-12(16)19(27)24-17-4-2-3-15(23-17)18-25-22-10-26(18)9-11/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,23,24,27)/t11-/m0/s1.
What are the key properties of (8S)-15-bromo-14-fluoro-8-methyl-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?
(8S)-15-bromo-14-fluoro-8-methyl-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 446.28 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-15-bromo-14-fluoro-8-methyl-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 142411957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).