5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide

C22H26FN5O2 — CID 139640144

IUPAC5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
SMILESCN1CCN(Cc2cccc(CO)c2)CC(NC(=O)c2n[nH]c3ccc(F)cc23)C1
InChIInChI=1S/C22H26FN5O2/c1-27-7-8-28(11-15-3-2-4-16(9-15)14-29)13-18(12-27)24-22(30)21-19-10-17(23)5-6-20(19)25-26-21/h2-6,9-10,18,29H,7-8,11-14H2,1H3,(H,24,30)(H,25,26)
InChIKeySCEQPAYHKWPCOF-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.74
Rot. Bonds5

About 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide

5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide (PubChem CID 139640144) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
PubChem CID139640144
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
SMILESCN1CCN(Cc2cccc(CO)c2)CC(NC(=O)c2n[nH]c3ccc(F)cc23)C1
InChIInChI=1S/C22H26FN5O2/c1-27-7-8-28(11-15-3-2-4-16(9-15)14-29)13-18(12-27)24-22(30)21-19-10-17(23)5-6-20(19)25-26-21/h2-6,9-10,18,29H,7-8,11-14H2,1H3,(H,24,30)(H,25,26)
InChIKeySCEQPAYHKWPCOF-UHFFFAOYSA-N
XLogP1.74
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide with MolForge

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Related Compounds

N-[1-methyl-4-[[3-(2-oxopropyl)phenyl]methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 139640143
N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide
CID 139640142
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide
CID 10499946
N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 67767658
N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride
CID 67767657
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indole-5-carboxamide
CID 10713693
N-(1-benzylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 10568741
5-fluoro-N-methyl-1H-indazole-3-carboxamide
CID 110469324
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1-cyclopentylindazole-3-carboxamide
CID 10670346
N-cyclopropyl-5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 118382103
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 118382158
5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 89458778

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide (CID 139640144) is 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide is CN1CCN(Cc2cccc(CO)c2)CC(NC(=O)c2n[nH]c3ccc(F)cc23)C1.
What is the InChIKey of 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide?
The InChIKey is SCEQPAYHKWPCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-27-7-8-28(11-15-3-2-4-16(9-15)14-29)13-18(12-27)24-22(30)21-19-10-17(23)5-6-20(19)25-26-21/h2-6,9-10,18,29H,7-8,11-14H2,1H3,(H,24,30)(H,25,26).
What are the key properties of 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide?
5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 139640144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).