(7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C18H17BrN6O2 — CID 146396266

IUPAC(7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2ncc(Br)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C18H17BrN6O2/c1-11-4-3-7-27-18-13(8-12(19)9-20-18)17(26)23-15-6-2-5-14(22-15)16-24-21-10-25(11)16/h2,5-6,8-11H,3-4,7H2,1H3,(H,22,23,26)/t11-/m0/s1
InChIKeyCYQZVMZXSRYCNZ-NSHDSACASA-N
MW429.28 g/mol
LogP3.48
Rot. Bonds

About (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

(7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 146396266) has the molecular formula C18H17BrN6O2 and a molecular weight of 429.28 g/mol. Its IUPAC name is (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name(7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID146396266
Molecular FormulaC18H17BrN6O2
Molecular Weight429.28 g/mol
Exact Mass428.06
IUPAC Name(7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2ncc(Br)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C18H17BrN6O2/c1-11-4-3-7-27-18-13(8-12(19)9-20-18)17(26)23-15-6-2-5-14(22-15)16-24-21-10-25(11)16/h2,5-6,8-11H,3-4,7H2,1H3,(H,22,23,26)/t11-/m0/s1
InChIKeyCYQZVMZXSRYCNZ-NSHDSACASA-N
XLogP3.48
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 146396266) is (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is C[C@H]1CCCOc2ncc(Br)cc2C(=O)Nc2cccc(n2)-c2nncn21.
What is the InChIKey of (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is CYQZVMZXSRYCNZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H17BrN6O2/c1-11-4-3-7-27-18-13(8-12(19)9-20-18)17(26)23-15-6-2-5-14(22-15)16-24-21-10-25(11)16/h2,5-6,8-11H,3-4,7H2,1H3,(H,22,23,26)/t11-/m0/s1.
What are the key properties of (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
(7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 429.28 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-bromo-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 146396266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).