(1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane

C13H20BrN3O — CID 158889288

IUPAC(1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane
SMILESC.CNc1cc2n(c(=O)c1Br)CC1CNC[C@@H]2C1
InChIInChI=1S/C12H16BrN3O.CH4/c1-14-9-3-10-8-2-7(4-15-5-8)6-16(10)12(17)11(9)13;/h3,7-8,14-15H,2,4-6H2,1H3;1H4/t7?,8-;/m0./s1
InChIKeyJEAFAXKSNRIWIT-MTICXXPYSA-N
MW314.23 g/mol
LogP2.00
Rot. Bonds1

About (1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane

(1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane (PubChem CID 158889288) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is (1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane.

Molecular Properties

Compound Name(1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane
PubChem CID158889288
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name(1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane
SMILESC.CNc1cc2n(c(=O)c1Br)CC1CNC[C@@H]2C1
InChIInChI=1S/C12H16BrN3O.CH4/c1-14-9-3-10-8-2-7(4-15-5-8)6-16(10)12(17)11(9)13;/h3,7-8,14-15H,2,4-6H2,1H3;1H4/t7?,8-;/m0./s1
InChIKeyJEAFAXKSNRIWIT-MTICXXPYSA-N
XLogP2.00
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane?
The IUPAC name of (1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane (CID 158889288) is (1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane.
What is the SMILES notation for (1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane?
The canonical SMILES for (1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane is C.CNc1cc2n(c(=O)c1Br)CC1CNC[C@@H]2C1.
What is the InChIKey of (1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane?
The InChIKey is JEAFAXKSNRIWIT-MTICXXPYSA-N. The full InChI is InChI=1S/C12H16BrN3O.CH4/c1-14-9-3-10-8-2-7(4-15-5-8)6-16(10)12(17)11(9)13;/h3,7-8,14-15H,2,4-6H2,1H3;1H4/t7?,8-;/m0./s1.
What are the key properties of (1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane?
(1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane has a molecular weight of 314.23 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane is sourced from PubChem (CID 158889288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).