3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile

C20H25FN4 — CID 163929692

IUPAC3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESCCC(CCN)NC1=CC(C2C=C(C#N)C(F)=CC2)=CC2=CNCC21
InChIInChI=1S/C20H25FN4/c1-2-17(5-6-22)25-20-9-14(8-16-11-24-12-18(16)20)13-3-4-19(21)15(7-13)10-23/h4,7-9,11,13,17-18,24-25H,2-3,5-6,12,22H2,1H3
InChIKeyRHQJLISNVBWSLP-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.95
Rot. Bonds6

About 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile

3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 163929692) has the molecular formula C20H25FN4 and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
PubChem CID163929692
Molecular FormulaC20H25FN4
Molecular Weight340.45 g/mol
Exact Mass340.21
IUPAC Name3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESCCC(CCN)NC1=CC(C2C=C(C#N)C(F)=CC2)=CC2=CNCC21
InChIInChI=1S/C20H25FN4/c1-2-17(5-6-22)25-20-9-14(8-16-11-24-12-18(16)20)13-3-4-19(21)15(7-13)10-23/h4,7-9,11,13,17-18,24-25H,2-3,5-6,12,22H2,1H3
InChIKeyRHQJLISNVBWSLP-UHFFFAOYSA-N
XLogP2.95
TPSA73.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile (CID 163929692) is 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile is CCC(CCN)NC1=CC(C2C=C(C#N)C(F)=CC2)=CC2=CNCC21.
What is the InChIKey of 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is RHQJLISNVBWSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4/c1-2-17(5-6-22)25-20-9-14(8-16-11-24-12-18(16)20)13-3-4-19(21)15(7-13)10-23/h4,7-9,11,13,17-18,24-25H,2-3,5-6,12,22H2,1H3.
What are the key properties of 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 340.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 163929692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).