(10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C14H19BrN4O — CID 167172714

IUPAC(10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCC(C)N1CCN2c3ncc(Br)cc3N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C14H19BrN4O/c1-9(2)18-4-5-19-12(8-18)14(20)17(3)11-6-10(15)7-16-13(11)19/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyAKSBGHHEXDEPAQ-LBPRGKRZSA-N
MW339.24 g/mol
LogP1.72
Rot. Bonds1

About (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

(10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 167172714) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name(10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
PubChem CID167172714
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name(10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCC(C)N1CCN2c3ncc(Br)cc3N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C14H19BrN4O/c1-9(2)18-4-5-19-12(8-18)14(20)17(3)11-6-10(15)7-16-13(11)19/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyAKSBGHHEXDEPAQ-LBPRGKRZSA-N
XLogP1.72
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The IUPAC name of (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 167172714) is (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.
What is the SMILES notation for (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The canonical SMILES for (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is CC(C)N1CCN2c3ncc(Br)cc3N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The InChIKey is AKSBGHHEXDEPAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-9(2)18-4-5-19-12(8-18)14(20)17(3)11-6-10(15)7-16-13(11)19/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1.
What are the key properties of (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
(10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 339.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 167172714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).