(7S)-15-bromo-14-fluoro-7-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 142411993

IUPAC(7S)-15-bromo-14-fluoro-7-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]1CCCOc2cc(F)c(Br)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C19H17BrFN5O2/c1-11-4-3-7-28-16-9-14(21)13(20)8-12(16)19(27)24-17-6-2-5-15(23-17)18-25-22-10-26(11)18/h2,5-6,8-11H,3-4,7H2,1H3,(H,23,24,27)/t11-/m0/s1
InChIKeyPVDZGCIDOOYUOC-NSHDSACASA-N
MW446.28 g/mol
LogP4.23
Rot. Bonds

About (7S)-15-bromo-14-fluoro-7-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

(7S)-15-bromo-14-fluoro-7-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 142411993) has the molecular formula C19H17BrFN5O2 and a molecular weight of 446.28 g/mol. Its IUPAC name is (7S)-15-bromo-14-fluoro-7-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(7S)-15-bromo-14-fluoro-7-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 CID142411993
Molecular FormulaC19H17BrFN5O2
Molecular Weight446.28 g/mol
Exact Mass445.05
IUPAC Name(7S)-15-bromo-14-fluoro-7-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]1CCCOc2cc(F)c(Br)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C19H17BrFN5O2/c1-11-4-3-7-28-16-9-14(21)13(20)8-12(16)19(27)24-17-6-2-5-15(23-17)18-25-22-10-26(11)18/h2,5-6,8-11H,3-4,7H2,1H3,(H,23,24,27)/t11-/m0/s1
InChIKeyPVDZGCIDOOYUOC-NSHDSACASA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-15-bromo-14-fluoro-7-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 (7S)-15-bromo-14-fluoro-7-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 (7S)-15-bromo-14-fluoro-7-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 142411993) is (7S)-15-bromo-14-fluoro-7-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 (7S)-15-bromo-14-fluoro-7-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 (7S)-15-bromo-14-fluoro-7-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]1CCCOc2cc(F)c(Br)cc2C(=O)Nc2cccc(n2)-c2nncn21.
What is the InChIKey of (7S)-15-bromo-14-fluoro-7-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 PVDZGCIDOOYUOC-NSHDSACASA-N. The full InChI is InChI=1S/C19H17BrFN5O2/c1-11-4-3-7-28-16-9-14(21)13(20)8-12(16)19(27)24-17-6-2-5-15(23-17)18-25-22-10-26(11)18/h2,5-6,8-11H,3-4,7H2,1H3,(H,23,24,27)/t11-/m0/s1.
What are the key properties of (7S)-15-bromo-14-fluoro-7-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?
(7S)-15-bromo-14-fluoro-7-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 4.23, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-bromo-14-fluoro-7-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 142411993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).