N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C21H38FN5O2 — CID 167348541

IUPACN-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)N[C@@H]3CCC[C@H](C4NNC(CN(C)C)O4)C3)NC12
InChIInChI=1S/C21H38FN5O2/c1-12-7-8-16(22)15-10-17(24-19(12)15)20(28)23-14-6-4-5-13(9-14)21-26-25-18(29-21)11-27(2)3/h12-19,21,24-26H,4-11H2,1-3H3,(H,23,28)/t12?,13-,14+,15?,16?,17?,18?,19?,21?/m0/s1
InChIKeyLCKKEBMGVWSUGA-AEOADFRFSA-N
MW411.57 g/mol
LogP1.11
Rot. Bonds5

About N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167348541) has the molecular formula C21H38FN5O2 and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167348541
Molecular FormulaC21H38FN5O2
Molecular Weight411.57 g/mol
Exact Mass411.30
IUPAC NameN-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)N[C@@H]3CCC[C@H](C4NNC(CN(C)C)O4)C3)NC12
InChIInChI=1S/C21H38FN5O2/c1-12-7-8-16(22)15-10-17(24-19(12)15)20(28)23-14-6-4-5-13(9-14)21-26-25-18(29-21)11-27(2)3/h12-19,21,24-26H,4-11H2,1-3H3,(H,23,28)/t12?,13-,14+,15?,16?,17?,18?,19?,21?/m0/s1
InChIKeyLCKKEBMGVWSUGA-AEOADFRFSA-N
XLogP1.11
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167348541) is N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCC(F)C2CC(C(=O)N[C@@H]3CCC[C@H](C4NNC(CN(C)C)O4)C3)NC12.
What is the InChIKey of N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is LCKKEBMGVWSUGA-AEOADFRFSA-N. The full InChI is InChI=1S/C21H38FN5O2/c1-12-7-8-16(22)15-10-17(24-19(12)15)20(28)23-14-6-4-5-13(9-14)21-26-25-18(29-21)11-27(2)3/h12-19,21,24-26H,4-11H2,1-3H3,(H,23,28)/t12?,13-,14+,15?,16?,17?,18?,19?,21?/m0/s1.
What are the key properties of N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167348541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).