1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

C21H20N2O4 — CID 43062660

IUPAC1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)Cc2ccccc21
InChIInChI=1S/C21H20N2O4/c24-19(18-13-14-6-1-2-9-17(14)21(26)27-18)22-16-8-5-7-15(12-16)20(25)23-10-3-4-11-23/h1-2,5-9,12,18H,3-4,10-11,13H2,(H,22,24)
InChIKeySKCRCJQZJKQNPJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.64
Rot. Bonds3

About 1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 43062660) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID43062660
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)Cc2ccccc21
InChIInChI=1S/C21H20N2O4/c24-19(18-13-14-6-1-2-9-17(14)21(26)27-18)22-16-8-5-7-15(12-16)20(25)23-10-3-4-11-23/h1-2,5-9,12,18H,3-4,10-11,13H2,(H,22,24)
InChIKeySKCRCJQZJKQNPJ-UHFFFAOYSA-N
XLogP2.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51267894
(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide
CID 41009789
N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119594551
5-chloro-N-[3-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55749037
N-[3-[2-(aminomethyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119467754
(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904890
N-[3-[4-(2-oxo-1,3-dihydroindol-3-yl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 154833831

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (CID 43062660) is 1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)Cc2ccccc21.
What is the InChIKey of 1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is SKCRCJQZJKQNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-19(18-13-14-6-1-2-9-17(14)21(26)27-18)22-16-8-5-7-15(12-16)20(25)23-10-3-4-11-23/h1-2,5-9,12,18H,3-4,10-11,13H2,(H,22,24).
What are the key properties of 1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 43062660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).