(3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C22H19NO4 — CID 8852042

IUPAC(3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCN(Cc1ccco1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C22H19NO4/c1-23(14-18-8-5-11-26-18)21(24)16-9-10-19-17(12-16)13-20(27-22(19)25)15-6-3-2-4-7-15/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyNYVGPNBNKWILMO-FQEVSTJZSA-N
MW361.40 g/mol
LogP4.01
Rot. Bonds4

About (3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 8852042) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID8852042
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCN(Cc1ccco1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C22H19NO4/c1-23(14-18-8-5-11-26-18)21(24)16-9-10-19-17(12-16)13-20(27-22(19)25)15-6-3-2-4-7-15/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyNYVGPNBNKWILMO-FQEVSTJZSA-N
XLogP4.01
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41447586
N-(1-ethylpiperidin-4-yl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 78844342
(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41037562
N-(furan-2-ylmethyl)-N-methyl-9-oxofluorene-2-carboxamide
CID 24615704
(3R)-N-[(1S)-1-(furan-2-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41259438
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97004856
(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide
CID 8012766
(2R)-N-(furan-2-ylmethyl)-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 27739678

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 8852042) is (3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is CN(Cc1ccco1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is NYVGPNBNKWILMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19NO4/c1-23(14-18-8-5-11-26-18)21(24)16-9-10-19-17(12-16)13-20(27-22(19)25)15-6-3-2-4-7-15/h2-12,20H,13-14H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(furan-2-ylmethyl)-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 8852042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).