N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide

C20H28N2O2 — CID 4279148

IUPACN-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCCC(C)NC(=O)C1c2ccccc2C(=O)N1C1CCCCCC1
InChIInChI=1S/C20H28N2O2/c1-3-14(2)21-19(23)18-16-12-8-9-13-17(16)20(24)22(18)15-10-6-4-5-7-11-15/h8-9,12-15,18H,3-7,10-11H2,1-2H3,(H,21,23)
InChIKeyATWUPPDIQIBNRK-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.82
Rot. Bonds4

About N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide

N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 4279148) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID4279148
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC NameN-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCCC(C)NC(=O)C1c2ccccc2C(=O)N1C1CCCCCC1
InChIInChI=1S/C20H28N2O2/c1-3-14(2)21-19(23)18-16-12-8-9-13-17(16)20(24)22(18)15-10-6-4-5-7-11-15/h8-9,12-15,18H,3-7,10-11H2,1-2H3,(H,21,23)
InChIKeyATWUPPDIQIBNRK-UHFFFAOYSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-2-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 3293225
2-cyclooctyl-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4252906
N-tert-butyl-6-cyclohexyl-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide
CID 53243914
2-cyclohexyl-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10808642
(3R,9bS)-N-[(2R)-butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7735025
(3R)-2-cyclohexyl-3-hydroxy-3H-isoindol-1-one
CID 41068708
2-cyclopentyl-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4644788
(1R)-2-cyclopropyl-3-oxo-N-[2-oxo-2-[[(1S)-1-[(2S)-oxolan-2-yl]ethyl]amino]ethyl]-1H-isoindole-1-carboxamide
CID 98786675
N-cycloheptyl-3-oxo-2-propan-2-yl-1H-isoindole-1-carboxamide
CID 3238693
methyl 2-[[2-[(2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580852
(3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 100891946
3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457479

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide (CID 4279148) is N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide is CCC(C)NC(=O)C1c2ccccc2C(=O)N1C1CCCCCC1.
What is the InChIKey of N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is ATWUPPDIQIBNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-14(2)21-19(23)18-16-12-8-9-13-17(16)20(24)22(18)15-10-6-4-5-7-11-15/h8-9,12-15,18H,3-7,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide?
N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 4279148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).