(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C21H18N2O4 — CID 97004856

IUPAC(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)no1
InChIInChI=1S/C21H18N2O4/c1-13-9-17(23-27-13)12-22-20(24)15-7-8-18-16(10-15)11-19(26-21(18)25)14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,22,24)/t19-/m1/s1
InChIKeyYJIWMMNDBKKEJY-LJQANCHMSA-N
MW362.39 g/mol
LogP3.37
Rot. Bonds4

About (3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 97004856) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID97004856
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)no1
InChIInChI=1S/C21H18N2O4/c1-13-9-17(23-27-13)12-22-20(24)15-7-8-18-16(10-15)11-19(26-21(18)25)14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,22,24)/t19-/m1/s1
InChIKeyYJIWMMNDBKKEJY-LJQANCHMSA-N
XLogP3.37
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 97004856) is (3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is Cc1cc(CNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)no1.
What is the InChIKey of (3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is YJIWMMNDBKKEJY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-13-9-17(23-27-13)12-22-20(24)15-7-8-18-16(10-15)11-19(26-21(18)25)14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,22,24)/t19-/m1/s1.
What are the key properties of (3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 97004856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).