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

C23H39FN4O2 — CID 146864276

IUPACN-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(=O)N1CCC(N2CCCCC(NC(=O)C3CC4C(F)CCC(C)C4N3)C2)CC1
InChIInChI=1S/C23H39FN4O2/c1-15-6-7-20(24)19-13-21(26-22(15)19)23(30)25-17-5-3-4-10-28(14-17)18-8-11-27(12-9-18)16(2)29/h15,17-22,26H,3-14H2,1-2H3,(H,25,30)
InChIKeyDHMUJCUZUSTIJC-UHFFFAOYSA-N
MW422.59 g/mol
LogP2.08
Rot. Bonds3

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

N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 146864276) has the molecular formula C23H39FN4O2 and a molecular weight of 422.59 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID146864276
Molecular FormulaC23H39FN4O2
Molecular Weight422.59 g/mol
Exact Mass422.31
IUPAC NameN-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(=O)N1CCC(N2CCCCC(NC(=O)C3CC4C(F)CCC(C)C4N3)C2)CC1
InChIInChI=1S/C23H39FN4O2/c1-15-6-7-20(24)19-13-21(26-22(15)19)23(30)25-17-5-3-4-10-28(14-17)18-8-11-27(12-9-18)16(2)29/h15,17-22,26H,3-14H2,1-2H3,(H,25,30)
InChIKeyDHMUJCUZUSTIJC-UHFFFAOYSA-N
XLogP2.08
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 146864276) is N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC(=O)N1CCC(N2CCCCC(NC(=O)C3CC4C(F)CCC(C)C4N3)C2)CC1.
What is the InChIKey of N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is DHMUJCUZUSTIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FN4O2/c1-15-6-7-20(24)19-13-21(26-22(15)19)23(30)25-17-5-3-4-10-28(14-17)18-8-11-27(12-9-18)16(2)29/h15,17-22,26H,3-14H2,1-2H3,(H,25,30).
What are the key properties of N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 422.59 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylpiperidin-4-yl)azepan-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 146864276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).