(E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile

C21H32FIN2O — CID 177322096

IUPAC(E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)C1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)CF
InChIInChI=1S/C21H32FIN2O/c1-14(2)19-18-10-17(23)7-5-6-15(18)8-9-25(19)20(26)16(12-24)11-21(3,4)13-22/h11,14-15,17-19H,5-10,13H2,1-4H3/b16-11+
InChIKeyVYMVLGCMOHJGAE-LFIBNONCSA-N
MW474.40 g/mol
LogP5.30
Rot. Bonds4

About (E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile

(E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile (PubChem CID 177322096) has the molecular formula C21H32FIN2O and a molecular weight of 474.40 g/mol. Its IUPAC name is (E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
PubChem CID177322096
Molecular FormulaC21H32FIN2O
Molecular Weight474.40 g/mol
Exact Mass474.15
IUPAC Name(E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)C1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)CF
InChIInChI=1S/C21H32FIN2O/c1-14(2)19-18-10-17(23)7-5-6-15(18)8-9-25(19)20(26)16(12-24)11-21(3,4)13-22/h11,14-15,17-19H,5-10,13H2,1-4H3/b16-11+
InChIKeyVYMVLGCMOHJGAE-LFIBNONCSA-N
XLogP5.30
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 177321512
CID 177321512
CID 177321521
CID 177321521
CID 177321664
CID 177321664
CID 177321863
CID 177321863
CID 177321954
CID 177321954
CID 177322013
CID 177322013
CID 177321556
CID 177321556
CID 177321558
CID 177321558
CID 177321798
CID 177321798
CID 177321828
CID 177321828
CID 177321917
CID 177321917
CID 177322040
CID 177322040

Frequently Asked Questions

What is the IUPAC name of (E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile (CID 177322096) is (E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile is CC(C)C1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)CF.
What is the InChIKey of (E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is VYMVLGCMOHJGAE-LFIBNONCSA-N. The full InChI is InChI=1S/C21H32FIN2O/c1-14(2)19-18-10-17(23)7-5-6-15(18)8-9-25(19)20(26)16(12-24)11-21(3,4)13-22/h11,14-15,17-19H,5-10,13H2,1-4H3/b16-11+.
What are the key properties of (E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
(E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile has a molecular weight of 474.40 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-fluoro-2-(8-iodo-1-propan-2-yl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177322096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).