2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile

C26H34FN5O — CID 154584596

IUPAC2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile
SMILESN#Cc1ccc(N2CC3CCC(C2)N3CC2CCC3C(C2)NC(=O)C2CCCNC23)cc1F
InChIInChI=1S/C26H34FN5O/c27-23-11-18(5-4-17(23)12-28)31-14-19-6-7-20(15-31)32(19)13-16-3-8-21-24(10-16)30-26(33)22-2-1-9-29-25(21)22/h4-5,11,16,19-22,24-25,29H,1-3,6-10,13-15H2,(H,30,33)
InChIKeyAFHPVJKNGFEIIH-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.63
Rot. Bonds3

About 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile

2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile (PubChem CID 154584596) has the molecular formula C26H34FN5O and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile
PubChem CID154584596
Molecular FormulaC26H34FN5O
Molecular Weight451.59 g/mol
Exact Mass451.27
IUPAC Name2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile
SMILESN#Cc1ccc(N2CC3CCC(C2)N3CC2CCC3C(C2)NC(=O)C2CCCNC23)cc1F
InChIInChI=1S/C26H34FN5O/c27-23-11-18(5-4-17(23)12-28)31-14-19-6-7-20(15-31)32(19)13-16-3-8-21-24(10-16)30-26(33)22-2-1-9-29-25(21)22/h4-5,11,16,19-22,24-25,29H,1-3,6-10,13-15H2,(H,30,33)
InChIKeyAFHPVJKNGFEIIH-UHFFFAOYSA-N
XLogP2.63
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile (CID 154584596) is 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile is N#Cc1ccc(N2CC3CCC(C2)N3CC2CCC3C(C2)NC(=O)C2CCCNC23)cc1F.
What is the InChIKey of 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile?
The InChIKey is AFHPVJKNGFEIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O/c27-23-11-18(5-4-17(23)12-28)31-14-19-6-7-20(15-31)32(19)13-16-3-8-21-24(10-16)30-26(33)22-2-1-9-29-25(21)22/h4-5,11,16,19-22,24-25,29H,1-3,6-10,13-15H2,(H,30,33).
What are the key properties of 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile?
2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile has a molecular weight of 451.59 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[8-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile is sourced from PubChem (CID 154584596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).