(1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide

C22H27NO2 — CID 848278

IUPAC(1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2[C@H]3CCC=CCCC=CCC[C@@H]23)c1
InChIInChI=1S/C22H27NO2/c1-16(24)17-11-10-12-18(15-17)23-22(25)21-19-13-8-6-4-2-3-5-7-9-14-20(19)21/h4-7,10-12,15,19-21H,2-3,8-9,13-14H2,1H3,(H,23,25)/t19-,20+,21?
InChIKeyBJQOSONJQCUKEY-WCRBZPEASA-N
MW337.46 g/mol
LogP5.16
Rot. Bonds3

About (1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide

(1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide (PubChem CID 848278) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide.

Molecular Properties

Compound Name(1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
PubChem CID848278
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2[C@H]3CCC=CCCC=CCC[C@@H]23)c1
InChIInChI=1S/C22H27NO2/c1-16(24)17-11-10-12-18(15-17)23-22(25)21-19-13-8-6-4-2-3-5-7-9-14-20(19)21/h4-7,10-12,15,19-21H,2-3,8-9,13-14H2,1H3,(H,23,25)/t19-,20+,21?
InChIKeyBJQOSONJQCUKEY-WCRBZPEASA-N
XLogP5.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 5061534
(4Z,8E)-N-(3-bromophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 11836641
(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 880928
(4Z)-N-(3-methylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5285511
N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 556295
(1R,4Z,8S)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392550
(1R,4Z,8R)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392551
(1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide
CID 11896358
(1S,4Z,8E,12R)-N-(3-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7719959
N-[3-(trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2856990
N-(3-acetylphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66476131
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The IUPAC name of (1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide (CID 848278) is (1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide.
What is the SMILES notation for (1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The canonical SMILES for (1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide is CC(=O)c1cccc(NC(=O)C2[C@H]3CCC=CCCC=CCC[C@@H]23)c1.
What is the InChIKey of (1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The InChIKey is BJQOSONJQCUKEY-WCRBZPEASA-N. The full InChI is InChI=1S/C22H27NO2/c1-16(24)17-11-10-12-18(15-17)23-22(25)21-19-13-8-6-4-2-3-5-7-9-14-20(19)21/h4-7,10-12,15,19-21H,2-3,8-9,13-14H2,1H3,(H,23,25)/t19-,20+,21?.
What are the key properties of (1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
(1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide has a molecular weight of 337.46 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide is sourced from PubChem (CID 848278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).