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

C26H37FN2O3 — CID 28962823

IUPACN-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cccc(F)c1
InChIInChI=1S/C26H37FN2O3/c1-16(25(32)29-13-4-5-14-29)20-9-11-26(3)12-10-21(17(2)22(26)23(20)30)28-24(31)18-7-6-8-19(27)15-18/h6-8,15-17,20-23,30H,4-5,9-14H2,1-3H3,(H,28,31)/t16-,17+,20+,21-,22+,23-,26-/m0/s1
InChIKeyBJTTWKROHZIMGX-NFIYDPBHSA-N
MW444.59 g/mol
LogP4.01
Rot. Bonds4

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

N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide (PubChem CID 28962823) has the molecular formula C26H37FN2O3 and a molecular weight of 444.59 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide
PubChem CID28962823
Molecular FormulaC26H37FN2O3
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC NameN-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cccc(F)c1
InChIInChI=1S/C26H37FN2O3/c1-16(25(32)29-13-4-5-14-29)20-9-11-26(3)12-10-21(17(2)22(26)23(20)30)28-24(31)18-7-6-8-19(27)15-18/h6-8,15-17,20-23,30H,4-5,9-14H2,1-3H3,(H,28,31)/t16-,17+,20+,21-,22+,23-,26-/m0/s1
InChIKeyBJTTWKROHZIMGX-NFIYDPBHSA-N
XLogP4.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-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,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide (CID 28962823) is N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-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,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide is C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide?
The InChIKey is BJTTWKROHZIMGX-NFIYDPBHSA-N. The full InChI is InChI=1S/C26H37FN2O3/c1-16(25(32)29-13-4-5-14-29)20-9-11-26(3)12-10-21(17(2)22(26)23(20)30)28-24(31)18-7-6-8-19(27)15-18/h6-8,15-17,20-23,30H,4-5,9-14H2,1-3H3,(H,28,31)/t16-,17+,20+,21-,22+,23-,26-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide?
N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide has a molecular weight of 444.59 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 28962823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).