(1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one

C21H24N2O — CID 52937903

IUPAC(1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one
SMILESC=CCN1CC[C@]23c4ccccc4NC(=O)[C@H]2CC(C=C)(C=C)[C@H]13
InChIInChI=1S/C21H24N2O/c1-4-12-23-13-11-21-15-9-7-8-10-17(15)22-18(24)16(21)14-20(5-2,6-3)19(21)23/h4-10,16,19H,1-3,11-14H2,(H,22,24)/t16-,19+,21+/m1/s1
InChIKeySROJXMXZPXUNKN-PBEJRMEISA-N
MW320.44 g/mol
LogP3.52
Rot. Bonds4

About (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one

(1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one (PubChem CID 52937903) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name(1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one
PubChem CID52937903
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one
SMILESC=CCN1CC[C@]23c4ccccc4NC(=O)[C@H]2CC(C=C)(C=C)[C@H]13
InChIInChI=1S/C21H24N2O/c1-4-12-23-13-11-21-15-9-7-8-10-17(15)22-18(24)16(21)14-20(5-2,6-3)19(21)23/h4-10,16,19H,1-3,11-14H2,(H,22,24)/t16-,19+,21+/m1/s1
InChIKeySROJXMXZPXUNKN-PBEJRMEISA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one with MolForge

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Related Compounds

(1R,10R)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one
CID 135073214
3-amino-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one
CID 22312377
(1S,10R,12R)-8-azatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one
CID 138973755
5,5-diethyl-2-phenyl-1-prop-2-enylpiperazine
CID 64859679
(1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene
CID 24997591
(1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione
CID 139041781
(3R)-3-amino-3-ethenyl-1H-indol-2-one
CID 130731413
1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane
CID 3045746
5'-[(E)-prop-1-enyl]-1'-prop-2-enyl-2'-[2-tri(propan-2-yl)silylethynyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 11676741
(1R,10R,12R)-14-oxa-8-azatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one
CID 138973145
(1R,3R,3aR,6aS)-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 92506655
1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
CID 3042076

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one?
The IUPAC name of (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one (CID 52937903) is (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one.
What is the SMILES notation for (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one?
The canonical SMILES for (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one is C=CCN1CC[C@]23c4ccccc4NC(=O)[C@H]2CC(C=C)(C=C)[C@H]13.
What is the InChIKey of (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one?
The InChIKey is SROJXMXZPXUNKN-PBEJRMEISA-N. The full InChI is InChI=1S/C21H24N2O/c1-4-12-23-13-11-21-15-9-7-8-10-17(15)22-18(24)16(21)14-20(5-2,6-3)19(21)23/h4-10,16,19H,1-3,11-14H2,(H,22,24)/t16-,19+,21+/m1/s1.
What are the key properties of (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one?
(1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one has a molecular weight of 320.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13S)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one is sourced from PubChem (CID 52937903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).