4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid

C19H25N3O3 — CID 166721147

IUPAC4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C2CCC3(CC2)C(=O)Nc2ccccc23)CC1
InChIInChI=1S/C19H25N3O3/c23-17-19(15-4-1-2-5-16(15)20-17)8-6-14(7-9-19)21-10-3-11-22(13-12-21)18(24)25/h1-2,4-5,14H,3,6-13H2,(H,20,23)(H,24,25)
InChIKeyRRNOYBQAHRGWMG-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.50
Rot. Bonds1

About 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid

4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid (PubChem CID 166721147) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid
PubChem CID166721147
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C2CCC3(CC2)C(=O)Nc2ccccc23)CC1
InChIInChI=1S/C19H25N3O3/c23-17-19(15-4-1-2-5-16(15)20-17)8-6-14(7-9-19)21-10-3-11-22(13-12-21)18(24)25/h1-2,4-5,14H,3,6-13H2,(H,20,23)(H,24,25)
InChIKeyRRNOYBQAHRGWMG-UHFFFAOYSA-N
XLogP2.50
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid with MolForge

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Related Compounds

4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one
CID 134431872
4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile
CID 159124826
4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)
CID 166721128
ethyl N-[[1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)piperidin-4-yl]methyl]carbamate
CID 134431901
4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylic acid
CID 68577908
1'-(oxetan-3-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 141437837
2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 154879377
1'-(oxetane-2-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901883
ethyl 2-[(3R)-1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]acetate
CID 148646150
spiro[1H-indole-3,1'-cyclopropane]-2-one;hydrochloride
CID 141126988
ethanol;4'-[2-(1-hydroxyethyl)-2,7-diazaspiro[3.4]octan-7-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;methane;molecular hydrogen
CID 142322560
propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 70657728

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid (CID 166721147) is 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(C2CCC3(CC2)C(=O)Nc2ccccc23)CC1.
What is the InChIKey of 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is RRNOYBQAHRGWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c23-17-19(15-4-1-2-5-16(15)20-17)8-6-14(7-9-19)21-10-3-11-22(13-12-21)18(24)25/h1-2,4-5,14H,3,6-13H2,(H,20,23)(H,24,25).
What are the key properties of 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid?
4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 166721147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).