(3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone

C16H22FN3O — CID 81199116

IUPAC(3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCN1CCCC2CN(C(=O)c3ccc(F)c(N)c3)CCC21
InChIInChI=1S/C16H22FN3O/c1-19-7-2-3-12-10-20(8-6-15(12)19)16(21)11-4-5-13(17)14(18)9-11/h4-5,9,12,15H,2-3,6-8,10,18H2,1H3
InChIKeyUBIFBYMVXIIUMQ-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.96
Rot. Bonds1

About (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone

(3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (PubChem CID 81199116) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
PubChem CID81199116
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name(3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCN1CCCC2CN(C(=O)c3ccc(F)c(N)c3)CCC21
InChIInChI=1S/C16H22FN3O/c1-19-7-2-3-12-10-20(8-6-15(12)19)16(21)11-4-5-13(17)14(18)9-11/h4-5,9,12,15H,2-3,6-8,10,18H2,1H3
InChIKeyUBIFBYMVXIIUMQ-UHFFFAOYSA-N
XLogP1.96
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115771050
[3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81199131
(2-amino-6-chloro-4-pyridinyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81200537
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906
(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115722507
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796726
4-amino-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzamide
CID 81199317
N-[1-(3-amino-4-fluorobenzoyl)piperidin-4-yl]acetamide
CID 115738808
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 107033003

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The IUPAC name of (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (CID 81199116) is (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.
What is the SMILES notation for (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The canonical SMILES for (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is CN1CCCC2CN(C(=O)c3ccc(F)c(N)c3)CCC21.
What is the InChIKey of (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The InChIKey is UBIFBYMVXIIUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-19-7-2-3-12-10-20(8-6-15(12)19)16(21)11-4-5-13(17)14(18)9-11/h4-5,9,12,15H,2-3,6-8,10,18H2,1H3.
What are the key properties of (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
(3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone has a molecular weight of 291.37 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is sourced from PubChem (CID 81199116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).