4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide

C22H22N2O3 — CID 126432243

IUPAC4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide
SMILESO=C(NCC[C@H]1CCOC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)cc1
InChIInChI=1S/C22H22N2O3/c25-21(23-10-7-15-9-12-27-14-15)18-4-1-16(2-5-18)19-6-3-17-8-11-24-22(26)20(17)13-19/h1-6,8,11,13,15H,7,9-10,12,14H2,(H,23,25)(H,24,26)/t15-/m0/s1
InChIKeyIMANIJIXZVPHSK-HNNXBMFYSA-N
MW362.43 g/mol
LogP3.35
Rot. Bonds5

About 4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide

4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide (PubChem CID 126432243) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide
PubChem CID126432243
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide
SMILESO=C(NCC[C@H]1CCOC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)cc1
InChIInChI=1S/C22H22N2O3/c25-21(23-10-7-15-9-12-27-14-15)18-4-1-16(2-5-18)19-6-3-17-8-11-24-22(26)20(17)13-19/h1-6,8,11,13,15H,7,9-10,12,14H2,(H,23,25)(H,24,26)/t15-/m0/s1
InChIKeyIMANIJIXZVPHSK-HNNXBMFYSA-N
XLogP3.35
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylsulfonylphenyl)-N-[2-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 126447960
4-(methylamino)-N-[2-(oxolan-3-yl)ethyl]benzamide
CID 114131493
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 125164487
4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[2-(oxolan-3-yl)ethyl]benzamide
CID 121497411
4-(5-methoxy-3-pyridinyl)-N-[2-(oxolan-3-yl)ethyl]benzamide
CID 121494536
3-[3-(dimethylamino)phenyl]-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 125174087
3-chloro-4-iodo-N-[2-(oxolan-3-yl)ethyl]benzamide
CID 113415088
N,N-dimethyl-5-[4-[2-(oxolan-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 121494638
N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide
CID 114130501
3-(2-ethyl-1,3-benzoxazol-5-yl)-N-[2-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 126452642
1-ethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]indole-5-carboxamide
CID 125442573
N-[2-[(3R)-oxan-3-yl]ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 125434835

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide?
The IUPAC name of 4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide (CID 126432243) is 4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide?
The canonical SMILES for 4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide is O=C(NCC[C@H]1CCOC1)c1ccc(-c2ccc3cc[nH]c(=O)c3c2)cc1.
What is the InChIKey of 4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide?
The InChIKey is IMANIJIXZVPHSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-21(23-10-7-15-9-12-27-14-15)18-4-1-16(2-5-18)19-6-3-17-8-11-24-22(26)20(17)13-19/h1-6,8,11,13,15H,7,9-10,12,14H2,(H,23,25)(H,24,26)/t15-/m0/s1.
What are the key properties of 4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide?
4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide has a molecular weight of 362.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-2H-isoquinolin-7-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide is sourced from PubChem (CID 126432243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).