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

C25H34FN5O — CID 154584609

IUPAC2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(CC2CCC3C(C2)NC(=O)C2CCCNC23)CCN1c1ccc(C#N)c(F)c1
InChIInChI=1S/C25H34FN5O/c1-16-14-30(9-10-31(16)19-6-5-18(13-27)22(26)12-19)15-17-4-7-20-23(11-17)29-25(32)21-3-2-8-28-24(20)21/h5-6,12,16-17,20-21,23-24,28H,2-4,7-11,14-15H2,1H3,(H,29,32)/t16-,17?,20?,21?,23?,24?/m1/s1
InChIKeyAPBFFXAFPCJNLR-BSNRJLRVSA-N
MW439.58 g/mol
LogP2.49
Rot. Bonds3

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

2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 154584609) has the molecular formula C25H34FN5O and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID154584609
Molecular FormulaC25H34FN5O
Molecular Weight439.58 g/mol
Exact Mass439.27
IUPAC Name2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(CC2CCC3C(C2)NC(=O)C2CCCNC23)CCN1c1ccc(C#N)c(F)c1
InChIInChI=1S/C25H34FN5O/c1-16-14-30(9-10-31(16)19-6-5-18(13-27)22(26)12-19)15-17-4-7-20-23(11-17)29-25(32)21-3-2-8-28-24(20)21/h5-6,12,16-17,20-21,23-24,28H,2-4,7-11,14-15H2,1H3,(H,29,32)/t16-,17?,20?,21?,23?,24?/m1/s1
InChIKeyAPBFFXAFPCJNLR-BSNRJLRVSA-N
XLogP2.49
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (CID 154584609) is 2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile is C[C@@H]1CN(CC2CCC3C(C2)NC(=O)C2CCCNC23)CCN1c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is APBFFXAFPCJNLR-BSNRJLRVSA-N. The full InChI is InChI=1S/C25H34FN5O/c1-16-14-30(9-10-31(16)19-6-5-18(13-27)22(26)12-19)15-17-4-7-20-23(11-17)29-25(32)21-3-2-8-28-24(20)21/h5-6,12,16-17,20-21,23-24,28H,2-4,7-11,14-15H2,1H3,(H,29,32)/t16-,17?,20?,21?,23?,24?/m1/s1.
What are the key properties of 2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 439.58 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 154584609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).