N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide

C21H23ClN2O2 — CID 68774576

IUPACN-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide
SMILESC[C@H](c1ccccc1)N1C(=O)c2ccc(Cl)cc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C21H23ClN2O2/c1-13(14-8-6-5-7-9-14)24-18(19(25)23-21(2,3)4)17-12-15(22)10-11-16(17)20(24)26/h5-13,18H,1-4H3,(H,23,25)/t13-,18?/m1/s1
InChIKeyCDHVOBOSYTWPOS-YJJYDOSJSA-N
MW370.88 g/mol
LogP4.51
Rot. Bonds3

About N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide

N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide (PubChem CID 68774576) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide
PubChem CID68774576
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC NameN-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide
SMILESC[C@H](c1ccccc1)N1C(=O)c2ccc(Cl)cc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C21H23ClN2O2/c1-13(14-8-6-5-7-9-14)24-18(19(25)23-21(2,3)4)17-12-15(22)10-11-16(17)20(24)26/h5-13,18H,1-4H3,(H,23,25)/t13-,18?/m1/s1
InChIKeyCDHVOBOSYTWPOS-YJJYDOSJSA-N
XLogP4.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-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-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide (CID 68774576) is N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide is C[C@H](c1ccccc1)N1C(=O)c2ccc(Cl)cc2C1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide?
The InChIKey is CDHVOBOSYTWPOS-YJJYDOSJSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-13(14-8-6-5-7-9-14)24-18(19(25)23-21(2,3)4)17-12-15(22)10-11-16(17)20(24)26/h5-13,18H,1-4H3,(H,23,25)/t13-,18?/m1/s1.
What are the key properties of N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide?
N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide has a molecular weight of 370.88 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68774576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).