(1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one

C11H16N2O — CID 139247445

IUPAC(1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one
SMILESO=C1[C@@H]2CCCN2[C@@H]2CCC[C@H]3[C@@H]2N13
InChIInChI=1S/C11H16N2O/c14-11-9-5-2-6-12(9)7-3-1-4-8-10(7)13(8)11/h7-10H,1-6H2/t7-,8+,9+,10-,13?/m1/s1
InChIKeyDVPDIQAOCSMNNP-ZVQBVKBTSA-N
MW192.26 g/mol
LogP0.60
Rot. Bonds

About (1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one

(1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one (PubChem CID 139247445) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one.

Molecular Properties

Compound Name(1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one
PubChem CID139247445
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one
SMILESO=C1[C@@H]2CCCN2[C@@H]2CCC[C@H]3[C@@H]2N13
InChIInChI=1S/C11H16N2O/c14-11-9-5-2-6-12(9)7-3-1-4-8-10(7)13(8)11/h7-10H,1-6H2/t7-,8+,9+,10-,13?/m1/s1
InChIKeyDVPDIQAOCSMNNP-ZVQBVKBTSA-N
XLogP0.60
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,7S)-N-ethyl-4-methyl-6-oxo-1,5-diazatricyclo[5.3.0.03,5]decane-2-carboxamide
CID 134967598
2-cyclobutyl-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944421
(3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one
CID 14333308
(3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid
CID 99961310
3-ethyl-2-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944639
(3aS,4aS,6R,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid
CID 129371786
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)cyclohexan-1-one
CID 114762248
(2R,3S,4S,7S)-N-tert-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-1,5-diazatricyclo[5.3.0.03,5]decane-2-carboxamide
CID 46927400
2-(2-methylcyclohexyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79923539
3-methyl-2-(2-methylcycloheptyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79916463
2-(2,3-dimethylcyclopentyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944729

Frequently Asked Questions

What is the IUPAC name of (1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one?
The IUPAC name of (1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one (CID 139247445) is (1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one.
What is the SMILES notation for (1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one?
The canonical SMILES for (1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one is O=C1[C@@H]2CCCN2[C@@H]2CCC[C@H]3[C@@H]2N13.
What is the InChIKey of (1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one?
The InChIKey is DVPDIQAOCSMNNP-ZVQBVKBTSA-N. The full InChI is InChI=1S/C11H16N2O/c14-11-9-5-2-6-12(9)7-3-1-4-8-10(7)13(8)11/h7-10H,1-6H2/t7-,8+,9+,10-,13?/m1/s1.
What are the key properties of (1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one?
(1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one has a molecular weight of 192.26 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9R,13S)-2,8-diazatetracyclo[7.4.0.02,13.04,8]tridecan-3-one is sourced from PubChem (CID 139247445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).