5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

C14H19N3O — CID 135875699

IUPAC5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CCC3
InChIInChI=1S/C14H19N3O/c1-8-11-9-6-5-7-10(9)13(18)15-12(11)17(16-8)14(2,3)4/h5-7H2,1-4H3,(H,15,18)
InChIKeyAKDCMZFIZSCRIX-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.28
Rot. Bonds

About 5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (PubChem CID 135875699) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
PubChem CID135875699
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CCC3
InChIInChI=1S/C14H19N3O/c1-8-11-9-6-5-7-10(9)13(18)15-12(11)17(16-8)14(2,3)4/h5-7H2,1-4H3,(H,15,18)
InChIKeyAKDCMZFIZSCRIX-UHFFFAOYSA-N
XLogP2.28
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Dimethyl-3,4,6,7,8,9-hexahydropyrazolo[3,4-c]isoquinolin-5-one
CID 135512456
3,5-Dimethyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135621700
5-Tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875695
1-(tert-butyl)-3,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135418903
3-Methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875700
1-tert-Butyl-3-cyclobutyl-4-trifluoromethyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 136338638
1-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one
CID 165389422
1-[1-(3-fluoropropyl)pyrrolidin-3-yl]-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one
CID 175309069
N-[4-(Cyclohex-1-EN-1-YL)-1,3-dimethyl-1H-pyrazol-5-YL]butanamide
CID 22434267
1,3-dimethyl-4-propyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135686633
3-methyl-1,4-dipropyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135734239
3,5,7-Trimethyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
CID 20234986

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The IUPAC name of 5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (CID 135875699) is 5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.
What is the SMILES notation for 5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The canonical SMILES for 5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is Cc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CCC3.
What is the InChIKey of 5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The InChIKey is AKDCMZFIZSCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-8-11-9-6-5-7-10(9)13(18)15-12(11)17(16-8)14(2,3)4/h5-7H2,1-4H3,(H,15,18).
What are the key properties of 5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one has a molecular weight of 245.33 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is sourced from PubChem (CID 135875699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).