3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide

C25H28FN5O2 — CID 154584561

IUPAC3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C25H28FN5O2/c1-27-24(32)17-5-7-22(20(26)14-17)31-11-9-30(10-12-31)15-16-4-6-18-21(13-16)29-25(33)19-3-2-8-28-23(18)19/h4-7,13-14,19H,2-3,8-12,15H2,1H3,(H,27,32)(H,29,33)
InChIKeyZCXJFGXGLXYTLS-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.66
Rot. Bonds4

About 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide

3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 154584561) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide
PubChem CID154584561
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C25H28FN5O2/c1-27-24(32)17-5-7-22(20(26)14-17)31-11-9-30(10-12-31)15-16-4-6-18-21(13-16)29-25(33)19-3-2-8-28-23(18)19/h4-7,13-14,19H,2-3,8-12,15H2,1H3,(H,27,32)(H,29,33)
InChIKeyZCXJFGXGLXYTLS-UHFFFAOYSA-N
XLogP2.66
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide with MolForge

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Related Compounds

4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide
CID 126483601
(S)-3-(3,4-Difluoro-phenyl)-2-methyl-N-[(S)-1-methyl-2-oxo-5-(1-oxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-propionamide
CID 44354512
4-Dimethylamino-N-[5-(2-fluoro-phenyl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-benzamide
CID 14208255
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078887
US10464919, Example 59
CID 154584554
4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
CID 2595359
N-[2-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]carbonyl-3-oxidanylidene-4H-quinoxalin-2-yl]phenyl]ethanamide
CID 9551426
N-[2-(Dibutylamino)ethyl]-2-(2-acetamidophenyl)-3-oxo-3,4-dihydroquinoxaline-6-carboxamide
CID 16189347
N-[[(2R)-5-(4-fluorophenyl)-1,8-dimethyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-4-methylbenzamide
CID 44309988
N-[[(2S)-5-(4-fluorophenyl)-1,8-dimethyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-4-methylbenzamide
CID 44310001
4-fluoro-N-[(2S)-1-(2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide
CID 166632067
4-[4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-N-methylbenzamide
CID 168291345

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide (CID 154584561) is 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide?
The InChIKey is ZCXJFGXGLXYTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-27-24(32)17-5-7-22(20(26)14-17)31-11-9-30(10-12-31)15-16-4-6-18-21(13-16)29-25(33)19-3-2-8-28-23(18)19/h4-7,13-14,19H,2-3,8-12,15H2,1H3,(H,27,32)(H,29,33).
What are the key properties of 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide?
3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 154584561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).