(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C20H21NO3 — CID 34837968

IUPAC(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C20H21NO3/c1-3-21(4-2)19(22)15-10-11-17-16(12-15)13-18(24-20(17)23)14-8-6-5-7-9-14/h5-12,18H,3-4,13H2,1-2H3/t18-/m0/s1
InChIKeyVMVKTOAHSQPVTE-SFHVURJKSA-N
MW323.39 g/mol
LogP3.62
Rot. Bonds4

About (3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 34837968) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID34837968
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C20H21NO3/c1-3-21(4-2)19(22)15-10-11-17-16(12-15)13-18(24-20(17)23)14-8-6-5-7-9-14/h5-12,18H,3-4,13H2,1-2H3/t18-/m0/s1
InChIKeyVMVKTOAHSQPVTE-SFHVURJKSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-ethylpiperidin-4-yl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 78844342
(3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 8852042
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
(3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide
CID 41103870
(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41374048
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 78819682
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274255
(3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41447586
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
(2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide
CID 98450616
(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40717999
1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide
CID 166187776

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 34837968) is (3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is VMVKTOAHSQPVTE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-21(4-2)19(22)15-10-11-17-16(12-15)13-18(24-20(17)23)14-8-6-5-7-9-14/h5-12,18H,3-4,13H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 34837968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).