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

C20H30FIN2O — CID 177321954

IUPAC(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile
SMILESCCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)CF
InChIInChI=1S/C20H30FIN2O/c1-4-18-17-10-16(22)7-5-6-14(17)8-9-24(18)19(25)15(12-23)11-20(2,3)13-21/h11,14,16-18H,4-10,13H2,1-3H3/b15-11+
InChIKeyFOVXBJKJQFDYEL-RVDMUPIBSA-N
MW460.38 g/mol
LogP5.05
Rot. Bonds4

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

(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile (PubChem CID 177321954) has the molecular formula C20H30FIN2O and a molecular weight of 460.38 g/mol. Its IUPAC name is (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile
PubChem CID177321954
Molecular FormulaC20H30FIN2O
Molecular Weight460.38 g/mol
Exact Mass460.14
IUPAC Name(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile
SMILESCCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)CF
InChIInChI=1S/C20H30FIN2O/c1-4-18-17-10-16(22)7-5-6-14(17)8-9-24(18)19(25)15(12-23)11-20(2,3)13-21/h11,14,16-18H,4-10,13H2,1-3H3/b15-11+
InChIKeyFOVXBJKJQFDYEL-RVDMUPIBSA-N
XLogP5.05
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile (CID 177321954) is (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile is CCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)CF.
What is the InChIKey of (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile?
The InChIKey is FOVXBJKJQFDYEL-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H30FIN2O/c1-4-18-17-10-16(22)7-5-6-14(17)8-9-24(18)19(25)15(12-23)11-20(2,3)13-21/h11,14,16-18H,4-10,13H2,1-3H3/b15-11+.
What are the key properties of (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile?
(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile has a molecular weight of 460.38 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-5-fluoro-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177321954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).