(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one

C15H21N2O+ — CID 11859174

IUPAC(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2C[NH+]2CCCC[C@H]12
InChIInChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12-,13+/m0/s1
InChIKeyFQEQMASDZFXSJI-RWMBFGLXSA-O
MW245.35 g/mol
LogP0.40
Rot. Bonds

About (1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one

(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one (PubChem CID 11859174) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is (1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
PubChem CID11859174
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2C[NH+]2CCCC[C@H]12
InChIInChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12-,13+/m0/s1
InChIKeyFQEQMASDZFXSJI-RWMBFGLXSA-O
XLogP0.40
TPSA26.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6981742
(1R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 5351589
1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066966
(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163157728
11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3402072
(1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one
CID 99979179
(1S,9R,10R)-10-hydroxy-11-oxa-7-azatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163104393
(1R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 154809041
(1S,9S)-11-[(2-hydroxyphenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7429529
10,12-dichloro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165342131
(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
CID 44655046
(1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454111

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one?
The IUPAC name of (1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one (CID 11859174) is (1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one?
The canonical SMILES for (1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2C[NH+]2CCCC[C@H]12.
What is the InChIKey of (1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one?
The InChIKey is FQEQMASDZFXSJI-RWMBFGLXSA-O. The full InChI is InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12-,13+/m0/s1.
What are the key properties of (1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one?
(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one has a molecular weight of 245.35 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one is sourced from PubChem (CID 11859174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).