4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C20H36FN5O — CID 148681012

IUPAC4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)NC3CC(N4CCN(C)CC4)CCN3)NC12
InChIInChI=1S/C20H36FN5O/c1-13-3-4-16(21)15-12-17(23-19(13)15)20(27)24-18-11-14(5-6-22-18)26-9-7-25(2)8-10-26/h13-19,22-23H,3-12H2,1-2H3,(H,24,27)
InChIKeySZILLMLTBHVEHR-UHFFFAOYSA-N
MW381.54 g/mol
LogP0.54
Rot. Bonds3

About 4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 148681012) has the molecular formula C20H36FN5O and a molecular weight of 381.54 g/mol. Its IUPAC name is 4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID148681012
Molecular FormulaC20H36FN5O
Molecular Weight381.54 g/mol
Exact Mass381.29
IUPAC Name4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)NC3CC(N4CCN(C)CC4)CCN3)NC12
InChIInChI=1S/C20H36FN5O/c1-13-3-4-16(21)15-12-17(23-19(13)15)20(27)24-18-11-14(5-6-22-18)26-9-7-25(2)8-10-26/h13-19,22-23H,3-12H2,1-2H3,(H,24,27)
InChIKeySZILLMLTBHVEHR-UHFFFAOYSA-N
XLogP0.54
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-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-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 148681012) is 4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCC(F)C2CC(C(=O)NC3CC(N4CCN(C)CC4)CCN3)NC12.
What is the InChIKey of 4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is SZILLMLTBHVEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36FN5O/c1-13-3-4-16(21)15-12-17(23-19(13)15)20(27)24-18-11-14(5-6-22-18)26-9-7-25(2)8-10-26/h13-19,22-23H,3-12H2,1-2H3,(H,24,27).
What are the key properties of 4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 381.54 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 148681012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).