2-fluoro-4-[(3S)-3-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 154584608

IUPAC2-fluoro-4-[(3S)-3-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(c2ccc(C#N)c(F)c2)CCN1CC1CCC2C(C1)NC(=O)C1CCCNC12
InChIInChI=1S/C25H34FN5O/c1-16-14-31(19-6-5-18(13-27)22(26)12-19)10-9-30(16)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?/m0/s1
InChIKeyQCGZTYHAOMGMHB-DXDJBUKFSA-N
MW439.58 g/mol
LogP2.49
Rot. Bonds3

About 2-fluoro-4-[(3S)-3-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-[(3S)-3-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 154584608) has the molecular formula C25H34FN5O and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-fluoro-4-[(3S)-3-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-[(3S)-3-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 CID154584608
Molecular FormulaC25H34FN5O
Molecular Weight439.58 g/mol
Exact Mass439.27
IUPAC Name2-fluoro-4-[(3S)-3-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(c2ccc(C#N)c(F)c2)CCN1CC1CCC2C(C1)NC(=O)C1CCCNC12
InChIInChI=1S/C25H34FN5O/c1-16-14-31(19-6-5-18(13-27)22(26)12-19)10-9-30(16)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?/m0/s1
InChIKeyQCGZTYHAOMGMHB-DXDJBUKFSA-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-[(3S)-3-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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Related Compounds

1-(4-((3-Fluorophenyl)amino)-1-piperidinyl)-2-(4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)ethanone
CID 15984937
1-[(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methyl)phenyl)acetyl]-N-(4-fluorophenyl)-4-piperidinamine
CID 15604512
N-(3-Fluorophenyl)-1-[(4-([(3R)-3-methyl-1-piperazinyl]methyl)phenyl)acetyl]-4-piperidinamine
CID 15984134
3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one
CID 15984238
1-[4-(4-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one
CID 15984240
N-(3-Fluorophenyl)-1-[3-(4-([(3S)-3-methyl-1-piperazinyl]methyl)phenyl)propanoyl]-4-piperidinamine
CID 15984241
1-[2-(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methyl)phenyl)propanoyl]-N-(4-fluorophenyl)-4-piperidinamine
CID 15984242
N-(4-Fluorophenyl)-1-[(4-([(3S)-3-methyl-1-piperazinyl]methyl)phenyl)acetyl]-4-piperidinamine
CID 15984938
3-((1-[(4-([(3S)-3-Methyl-1-piperazinyl]methyl)phenyl)acetyl]-4-piperidinyl)amino)benzonitrile
CID 15984939
4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile
CID 70688809
4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile
CID 15984184
3-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile
CID 15984185

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3S)-3-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-[(3S)-3-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 154584608) is 2-fluoro-4-[(3S)-3-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-[(3S)-3-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-[(3S)-3-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(c2ccc(C#N)c(F)c2)CCN1CC1CCC2C(C1)NC(=O)C1CCCNC12.
What is the InChIKey of 2-fluoro-4-[(3S)-3-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 QCGZTYHAOMGMHB-DXDJBUKFSA-N. The full InChI is InChI=1S/C25H34FN5O/c1-16-14-31(19-6-5-18(13-27)22(26)12-19)10-9-30(16)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?/m0/s1.
What are the key properties of 2-fluoro-4-[(3S)-3-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-[(3S)-3-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-[(3S)-3-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 154584608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).