N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide

C25H37FN2O4 — CID 134787219

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide
SMILESCOCCNC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H37FN2O4/c1-15(23(30)27-12-13-32-4)19-8-10-25(3)11-9-20(16(2)21(25)22(19)29)28-24(31)17-6-5-7-18(26)14-17/h5-7,14-16,19-22,29H,8-13H2,1-4H3,(H,27,30)(H,28,31)/t15?,16-,19+,20+,21-,22+,25+/m1/s1
InChIKeyFRPBNZVJVKDCFQ-CVPAODKZSA-N
MW448.58 g/mol
LogP3.15
Rot. Bonds7

About N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide

N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide (PubChem CID 134787219) has the molecular formula C25H37FN2O4 and a molecular weight of 448.58 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide
PubChem CID134787219
Molecular FormulaC25H37FN2O4
Molecular Weight448.58 g/mol
Exact Mass448.27
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide
SMILESCOCCNC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H37FN2O4/c1-15(23(30)27-12-13-32-4)19-8-10-25(3)11-9-20(16(2)21(25)22(19)29)28-24(31)17-6-5-7-18(26)14-17/h5-7,14-16,19-22,29H,8-13H2,1-4H3,(H,27,30)(H,28,31)/t15?,16-,19+,20+,21-,22+,25+/m1/s1
InChIKeyFRPBNZVJVKDCFQ-CVPAODKZSA-N
XLogP3.15
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide (CID 134787219) is N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide is COCCNC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide?
The InChIKey is FRPBNZVJVKDCFQ-CVPAODKZSA-N. The full InChI is InChI=1S/C25H37FN2O4/c1-15(23(30)27-12-13-32-4)19-8-10-25(3)11-9-20(16(2)21(25)22(19)29)28-24(31)17-6-5-7-18(26)14-17/h5-7,14-16,19-22,29H,8-13H2,1-4H3,(H,27,30)(H,28,31)/t15?,16-,19+,20+,21-,22+,25+/m1/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide?
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide has a molecular weight of 448.58 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 134787219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).