N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide

C16H18N2O3 — CID 100752320

IUPACN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)N(C)C[C@H]1Cc2ccccc2CO1
InChIInChI=1S/C16H18N2O3/c1-11-15(8-17-21-11)16(19)18(2)9-14-7-12-5-3-4-6-13(12)10-20-14/h3-6,8,14H,7,9-10H2,1-2H3/t14-/m1/s1
InChIKeyJUCPXFHOSUSXJK-CQSZACIVSA-N
MW286.33 g/mol
LogP2.20
Rot. Bonds3

About N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide

N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 100752320) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID100752320
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)N(C)C[C@H]1Cc2ccccc2CO1
InChIInChI=1S/C16H18N2O3/c1-11-15(8-17-21-11)16(19)18(2)9-14-7-12-5-3-4-6-13(12)10-20-14/h3-6,8,14H,7,9-10H2,1-2H3/t14-/m1/s1
InChIKeyJUCPXFHOSUSXJK-CQSZACIVSA-N
XLogP2.20
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide (CID 100752320) is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)N(C)C[C@H]1Cc2ccccc2CO1.
What is the InChIKey of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is JUCPXFHOSUSXJK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-15(8-17-21-11)16(19)18(2)9-14-7-12-5-3-4-6-13(12)10-20-14/h3-6,8,14H,7,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 100752320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).