5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H23N3O — CID 91500238

IUPAC5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(C2CC3CCC2N3)ccc2n1CC1CNCC2C1
InChIInChI=1S/C17H23N3O/c21-17-13(14-6-12-1-3-15(14)19-12)2-4-16-11-5-10(7-18-8-11)9-20(16)17/h2,4,10-12,14-15,18-19H,1,3,5-9H2
InChIKeyLTELVCXULZNQHT-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.16
Rot. Bonds1

About 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 91500238) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID91500238
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(C2CC3CCC2N3)ccc2n1CC1CNCC2C1
InChIInChI=1S/C17H23N3O/c21-17-13(14-6-12-1-3-15(14)19-12)2-4-16-11-5-10(7-18-8-11)9-20(16)17/h2,4,10-12,14-15,18-19H,1,3,5-9H2
InChIKeyLTELVCXULZNQHT-UHFFFAOYSA-N
XLogP1.16
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 101094755
(1R,9S)-5-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669005
7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid
CID 42641684
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897137
(1R,9S)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896304
(1R,9S)-5-[(4-cyclohexylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897543
3,3-dimethyl-N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]butanamide
CID 11884467
(1R,9S)-5-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172910490
(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172671683
(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663939
4-tert-butyl-N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
CID 11884471
N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride
CID 172911829

Frequently Asked Questions

What is the IUPAC name of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 91500238) is 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(C2CC3CCC2N3)ccc2n1CC1CNCC2C1.
What is the InChIKey of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LTELVCXULZNQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c21-17-13(14-6-12-1-3-15(14)19-12)2-4-16-11-5-10(7-18-8-11)9-20(16)17/h2,4,10-12,14-15,18-19H,1,3,5-9H2.
What are the key properties of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 285.39 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 91500238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).