(8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

C25H28FN3O2 — CID 70360771

IUPAC(8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESO=C(N[C@@H](CF)c1ccccc1)N1CCC[C@H]2C(=O)N3CCc4ccccc4[C@@H]3C[C@H]21
InChIInChI=1S/C25H28FN3O2/c26-16-21(18-8-2-1-3-9-18)27-25(31)29-13-6-11-20-23(29)15-22-19-10-5-4-7-17(19)12-14-28(22)24(20)30/h1-5,7-10,20-23H,6,11-16H2,(H,27,31)/t20-,21+,22+,23-/m1/s1
InChIKeyDLHCPZVYKOFBDZ-WZYRSQIMSA-N
MW421.52 g/mol
LogP4.02
Rot. Bonds3

About (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

(8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (PubChem CID 70360771) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.

Molecular Properties

Compound Name(8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
PubChem CID70360771
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name(8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESO=C(N[C@@H](CF)c1ccccc1)N1CCC[C@H]2C(=O)N3CCc4ccccc4[C@@H]3C[C@H]21
InChIInChI=1S/C25H28FN3O2/c26-16-21(18-8-2-1-3-9-18)27-25(31)29-13-6-11-20-23(29)15-22-19-10-5-4-7-17(19)12-14-28(22)24(20)30/h1-5,7-10,20-23H,6,11-16H2,(H,27,31)/t20-,21+,22+,23-/m1/s1
InChIKeyDLHCPZVYKOFBDZ-WZYRSQIMSA-N
XLogP4.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide 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

(8aS,12aS,13aS)-N-[(1R)-1-(3-methoxyphenyl)propyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 57319651
(8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70367969
3-methoxy-8-oxo-N-[(1R)-1-phenylethyl]-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18641432
(8aR,12aR,13aR)-N-[(1R)-1-methoxy-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 57214266
(8aR,12aR,13aR)-3-(2-methylpropyl)-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636219
(8aS,12aS,13aS)-3-ethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636438
(8aR,12aS,13aS)-N-[(1R)-1-phenylethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 15086884
(8aS,12aS,13aR)-3-methoxy-2-methyl-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636412
(8aR,12aS,13aR)-N-[(1R)-2-hydroxy-1-(3-hydroxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70367989
(8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636211
N-ethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 22164263
(8aR,12aS,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70367836

Frequently Asked Questions

What is the IUPAC name of (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The IUPAC name of (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (CID 70360771) is (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.
What is the SMILES notation for (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The canonical SMILES for (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is O=C(N[C@@H](CF)c1ccccc1)N1CCC[C@H]2C(=O)N3CCc4ccccc4[C@@H]3C[C@H]21.
What is the InChIKey of (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The InChIKey is DLHCPZVYKOFBDZ-WZYRSQIMSA-N. The full InChI is InChI=1S/C25H28FN3O2/c26-16-21(18-8-2-1-3-9-18)27-25(31)29-13-6-11-20-23(29)15-22-19-10-5-4-7-17(19)12-14-28(22)24(20)30/h1-5,7-10,20-23H,6,11-16H2,(H,27,31)/t20-,21+,22+,23-/m1/s1.
What are the key properties of (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
(8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is sourced from PubChem (CID 70360771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).