4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide

C22H21ClN2O3 — CID 68548680

IUPAC4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C22H21ClN2O3/c23-18-13-17-14(8-11-25-20(17)26)12-19(18)28-16-6-9-22(10-7-16,21(24)27)15-4-2-1-3-5-15/h1-5,8,11-13,16H,6-7,9-10H2,(H2,24,27)(H,25,26)
InChIKeyDHUGRVJDNCZJDQ-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.93
Rot. Bonds4

About 4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide

4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide (PubChem CID 68548680) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide
PubChem CID68548680
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C22H21ClN2O3/c23-18-13-17-14(8-11-25-20(17)26)12-19(18)28-16-6-9-22(10-7-16,21(24)27)15-4-2-1-3-5-15/h1-5,8,11-13,16H,6-7,9-10H2,(H2,24,27)(H,25,26)
InChIKeyDHUGRVJDNCZJDQ-UHFFFAOYSA-N
XLogP3.93
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide (CID 68548680) is 4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide is NC(=O)C1(c2ccccc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide?
The InChIKey is DHUGRVJDNCZJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c23-18-13-17-14(8-11-25-20(17)26)12-19(18)28-16-6-9-22(10-7-16,21(24)27)15-4-2-1-3-5-15/h1-5,8,11-13,16H,6-7,9-10H2,(H2,24,27)(H,25,26).
What are the key properties of 4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide?
4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 68548680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).