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

C23H40FN5O2 — CID 167380472

IUPAC4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCNCC1CN([C@@H]2CCC[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)C2)CCN1C=O
InChIInChI=1S/C23H40FN5O2/c1-15-6-7-20(24)19-11-21(27-22(15)19)23(31)26-16-4-3-5-17(10-16)28-8-9-29(14-30)18(13-28)12-25-2/h14-22,25,27H,3-13H2,1-2H3,(H,26,31)/t15?,16-,17-,18?,19?,20?,21?,22?/m1/s1
InChIKeyHUSYARMDHFXYAI-WWAKOARVSA-N
MW437.60 g/mol
LogP0.89
Rot. Bonds6

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

4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167380472) has the molecular formula C23H40FN5O2 and a molecular weight of 437.60 g/mol. Its IUPAC name is 4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167380472
Molecular FormulaC23H40FN5O2
Molecular Weight437.60 g/mol
Exact Mass437.32
IUPAC Name4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCNCC1CN([C@@H]2CCC[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)C2)CCN1C=O
InChIInChI=1S/C23H40FN5O2/c1-15-6-7-20(24)19-11-21(27-22(15)19)23(31)26-16-4-3-5-17(10-16)28-8-9-29(14-30)18(13-28)12-25-2/h14-22,25,27H,3-13H2,1-2H3,(H,26,31)/t15?,16-,17-,18?,19?,20?,21?,22?/m1/s1
InChIKeyHUSYARMDHFXYAI-WWAKOARVSA-N
XLogP0.89
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-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 4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167380472) is 4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CNCC1CN([C@@H]2CCC[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)C2)CCN1C=O.
What is the InChIKey of 4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is HUSYARMDHFXYAI-WWAKOARVSA-N. The full InChI is InChI=1S/C23H40FN5O2/c1-15-6-7-20(24)19-11-21(27-22(15)19)23(31)26-16-4-3-5-17(10-16)28-8-9-29(14-30)18(13-28)12-25-2/h14-22,25,27H,3-13H2,1-2H3,(H,26,31)/t15?,16-,17-,18?,19?,20?,21?,22?/m1/s1.
What are the key properties of 4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 437.60 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167380472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).