(1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one

C16H23NO — CID 102289134

IUPAC(1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one
SMILESC[C@H]1CN2CC3=CCCC(=O)[C@H]4C[C@@H]1C[C@@H]2[C@@]34C
InChIInChI=1S/C16H23NO/c1-10-8-17-9-12-4-3-5-14(18)13-6-11(10)7-15(17)16(12,13)2/h4,10-11,13,15H,3,5-9H2,1-2H3/t10-,11+,13+,15+,16-/m0/s1
InChIKeyGROZRFRAGSMSAX-NAGUFLCVSA-N
MW245.37 g/mol
LogP2.64
Rot. Bonds

About (1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one

(1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one (PubChem CID 102289134) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one.

Molecular Properties

Compound Name(1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one
PubChem CID102289134
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one
SMILESC[C@H]1CN2CC3=CCCC(=O)[C@H]4C[C@@H]1C[C@@H]2[C@@]34C
InChIInChI=1S/C16H23NO/c1-10-8-17-9-12-4-3-5-14(18)13-6-11(10)7-15(17)16(12,13)2/h4,10-11,13,15H,3,5-9H2,1-2H3/t10-,11+,13+,15+,16-/m0/s1
InChIKeyGROZRFRAGSMSAX-NAGUFLCVSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

daphnilongeranins B
CID 11645544
2,6-Dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
CID 73040594
(2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione
CID 134959947
(1R,2S,6S,10S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
CID 134960065
(1R,2S,6S,10S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icosa-13(19),16-diene-14,20-dione
CID 134960498
(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione
CID 134961781
(1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione
CID 134961784
(9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione
CID 146161975
(9S,13S,16S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione
CID 146169217
(1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
CID 146170299
(2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one
CID 162404699
(6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione
CID 162417272

Frequently Asked Questions

What is the IUPAC name of (1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one?
The IUPAC name of (1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one (CID 102289134) is (1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one.
What is the SMILES notation for (1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one?
The canonical SMILES for (1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one is C[C@H]1CN2CC3=CCCC(=O)[C@H]4C[C@@H]1C[C@@H]2[C@@]34C.
What is the InChIKey of (1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one?
The InChIKey is GROZRFRAGSMSAX-NAGUFLCVSA-N. The full InChI is InChI=1S/C16H23NO/c1-10-8-17-9-12-4-3-5-14(18)13-6-11(10)7-15(17)16(12,13)2/h4,10-11,13,15H,3,5-9H2,1-2H3/t10-,11+,13+,15+,16-/m0/s1.
What are the key properties of (1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one?
(1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one has a molecular weight of 245.37 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one is sourced from PubChem (CID 102289134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).