(8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

C25H30FN3O — CID 18636371

IUPAC(8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCC[C@H]2CN3CCc4cc(F)ccc4[C@H]3C[C@H]21
InChIInChI=1S/C25H30FN3O/c26-21-8-9-22-19(15-21)11-14-28-17-20-7-4-13-29(23(20)16-24(22)28)25(30)27-12-10-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,23-24H,4,7,10-14,16-17H2,(H,27,30)/t20-,23+,24+/m0/s1
InChIKeyPEWDRROBOAODAN-TUACAJSNSA-N
MW407.53 g/mol
LogP4.16
Rot. Bonds3

About (8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

(8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (PubChem CID 18636371) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is (8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.

Molecular Properties

Compound Name(8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
PubChem CID18636371
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name(8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCC[C@H]2CN3CCc4cc(F)ccc4[C@H]3C[C@H]21
InChIInChI=1S/C25H30FN3O/c26-21-8-9-22-19(15-21)11-14-28-17-20-7-4-13-29(23(20)16-24(22)28)25(30)27-12-10-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,23-24H,4,7,10-14,16-17H2,(H,27,30)/t20-,23+,24+/m0/s1
InChIKeyPEWDRROBOAODAN-TUACAJSNSA-N
XLogP4.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8aR,12aS,13aS)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636333
(8aS,12aR,13aR)-3-methyl-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636379
(8aR,12aS,13aR)-2,3-dimethoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636269
(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636304
(8aR,12aS,13aR)-1-methoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636264
(1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide
CID 18636310
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,13aS)-3-methoxy-N-phenyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 15086883
(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
N-phenyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxamide
CID 22164259
(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

Frequently Asked Questions

What is the IUPAC name of (8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The IUPAC name of (8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (CID 18636371) is (8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.
What is the SMILES notation for (8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The canonical SMILES for (8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is O=C(NCCc1ccccc1)N1CCC[C@H]2CN3CCc4cc(F)ccc4[C@H]3C[C@H]21.
What is the InChIKey of (8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The InChIKey is PEWDRROBOAODAN-TUACAJSNSA-N. The full InChI is InChI=1S/C25H30FN3O/c26-21-8-9-22-19(15-21)11-14-28-17-20-7-4-13-29(23(20)16-24(22)28)25(30)27-12-10-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,23-24H,4,7,10-14,16-17H2,(H,27,30)/t20-,23+,24+/m0/s1.
What are the key properties of (8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
(8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide has a molecular weight of 407.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is sourced from PubChem (CID 18636371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).