4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile

C30H27FN4O — CID 135339639

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ccc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C30H27FN4O/c1-34-11-10-20-12-18(5-9-29(20)34)26-8-4-21(13-27(26)19-2-3-22(17-32)28(31)14-19)30(36)35-24-6-7-25(35)16-23(33)15-24/h2-5,8-14,23-25H,6-7,15-16,33H2,1H3
InChIKeyJZVCKZKQEBGDEY-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.62
Rot. Bonds3

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339639) has the molecular formula C30H27FN4O and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339639
Molecular FormulaC30H27FN4O
Molecular Weight478.57 g/mol
Exact Mass478.22
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ccc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C30H27FN4O/c1-34-11-10-20-12-18(5-9-29(20)34)26-8-4-21(13-27(26)19-2-3-22(17-32)28(31)14-19)30(36)35-24-6-7-25(35)16-23(33)15-24/h2-5,8-14,23-25H,6-7,15-16,33H2,1H3
InChIKeyJZVCKZKQEBGDEY-UHFFFAOYSA-N
XLogP5.62
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339639) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1ccc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is JZVCKZKQEBGDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O/c1-34-11-10-20-12-18(5-9-29(20)34)26-8-4-21(13-27(26)19-2-3-22(17-32)28(31)14-19)30(36)35-24-6-7-25(35)16-23(33)15-24/h2-5,8-14,23-25H,6-7,15-16,33H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 478.57 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).