N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide

C30H42F2N2O5 — CID 3872722

IUPACN-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide
SMILESCC12COC(CNC(=O)C3CCCC3)OC1CCC1(C)C(CC(=O)NCc3cc(F)cc(F)c3)C(O)CCC21
InChIInChI=1S/C30H42F2N2O5/c1-29-10-9-25-30(2,17-38-27(39-25)16-34-28(37)19-5-3-4-6-19)24(29)8-7-23(35)22(29)14-26(36)33-15-18-11-20(31)13-21(32)12-18/h11-13,19,22-25,27,35H,3-10,14-17H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyXYSQXYSUZWAYJL-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.21
Rot. Bonds7

About N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide

N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide (PubChem CID 3872722) has the molecular formula C30H42F2N2O5 and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide
PubChem CID3872722
Molecular FormulaC30H42F2N2O5
Molecular Weight548.67 g/mol
Exact Mass548.31
IUPAC NameN-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide
SMILESCC12COC(CNC(=O)C3CCCC3)OC1CCC1(C)C(CC(=O)NCc3cc(F)cc(F)c3)C(O)CCC21
InChIInChI=1S/C30H42F2N2O5/c1-29-10-9-25-30(2,17-38-27(39-25)16-34-28(37)19-5-3-4-6-19)24(29)8-7-23(35)22(29)14-26(36)33-15-18-11-20(31)13-21(32)12-18/h11-13,19,22-25,27,35H,3-10,14-17H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyXYSQXYSUZWAYJL-UHFFFAOYSA-N
XLogP4.21
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetamide
CID 5102569
2-[(3R,4aR,6aR,7S,8R,10aR,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 11884933
2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 23955792
2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 3763478
2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 23872016
N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 11885000
N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-piperidin-1-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 11885003
[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate
CID 44716877
2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 44716968
2-[(1S,2R,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716974
N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide
CID 7143543
[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 23955824

Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide (CID 3872722) is N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide is CC12COC(CNC(=O)C3CCCC3)OC1CCC1(C)C(CC(=O)NCc3cc(F)cc(F)c3)C(O)CCC21.
What is the InChIKey of N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide?
The InChIKey is XYSQXYSUZWAYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N2O5/c1-29-10-9-25-30(2,17-38-27(39-25)16-34-28(37)19-5-3-4-6-19)24(29)8-7-23(35)22(29)14-26(36)33-15-18-11-20(31)13-21(32)12-18/h11-13,19,22-25,27,35H,3-10,14-17H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide?
N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide has a molecular weight of 548.67 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 3872722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).