N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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

C30H43FN2O5 — CID 11885010

IUPACN-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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
SMILESC[C@@]12CO[C@@H](CNC(=O)C3CCCC3)O[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H](O)[C@H]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H43FN2O5/c1-29-14-13-25-30(2,18-37-27(38-25)17-33-28(36)20-5-3-4-6-20)24(29)12-11-23(34)22(29)15-26(35)32-16-19-7-9-21(31)10-8-19/h7-10,20,22-25,27,34H,3-6,11-18H2,1-2H3,(H,32,35)(H,33,36)/t22-,23-,24+,25-,27-,29+,30+/m1/s1
InChIKeyZUTUGIJEIIANBT-UUPDRHODSA-N
MW530.68 g/mol
LogP4.07
Rot. Bonds7

About N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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 11885010) has the molecular formula C30H43FN2O5 and a molecular weight of 530.68 g/mol. Its IUPAC name is N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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 CID11885010
Molecular FormulaC30H43FN2O5
Molecular Weight530.68 g/mol
Exact Mass530.32
IUPAC NameN-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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
SMILESC[C@@]12CO[C@@H](CNC(=O)C3CCCC3)O[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H](O)[C@H]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H43FN2O5/c1-29-14-13-25-30(2,18-37-27(38-25)17-33-28(36)20-5-3-4-6-20)24(29)12-11-23(34)22(29)15-26(35)32-16-19-7-9-21(31)10-8-19/h7-10,20,22-25,27,34H,3-6,11-18H2,1-2H3,(H,32,35)(H,33,36)/t22-,23-,24+,25-,27-,29+,30+/m1/s1
InChIKeyZUTUGIJEIIANBT-UUPDRHODSA-N
XLogP4.07
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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 11885010) is N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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 C[C@@]12CO[C@@H](CNC(=O)C3CCCC3)O[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H](O)[C@H]1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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 ZUTUGIJEIIANBT-UUPDRHODSA-N. The full InChI is InChI=1S/C30H43FN2O5/c1-29-14-13-25-30(2,18-37-27(38-25)17-33-28(36)20-5-3-4-6-20)24(29)12-11-23(34)22(29)15-26(35)32-16-19-7-9-21(31)10-8-19/h7-10,20,22-25,27,34H,3-6,11-18H2,1-2H3,(H,32,35)(H,33,36)/t22-,23-,24+,25-,27-,29+,30+/m1/s1.
What are the key properties of N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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 530.68 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(4-fluorophenyl)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 11885010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).