3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide

C19H16N2O4 — CID 86921779

IUPAC3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1nc2ccc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)cc2o1
InChIInChI=1S/C19H16N2O4/c1-11-20-15-8-7-13(9-16(15)24-11)21-18(23)19(2)10-12-5-3-4-6-14(12)17(22)25-19/h3-9H,10H2,1-2H3,(H,21,23)
InChIKeyXTFYTAKLOUIRRR-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.25
Rot. Bonds2

About 3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide

3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 86921779) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
PubChem CID86921779
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1nc2ccc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)cc2o1
InChIInChI=1S/C19H16N2O4/c1-11-20-15-8-7-13(9-16(15)24-11)21-18(23)19(2)10-12-5-3-4-6-14(12)17(22)25-19/h3-9H,10H2,1-2H3,(H,21,23)
InChIKeyXTFYTAKLOUIRRR-UHFFFAOYSA-N
XLogP3.25
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
(3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 8569714
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710891
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55715250
N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
CID 115193310
(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 41046982

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide (CID 86921779) is 3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide is Cc1nc2ccc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)cc2o1.
What is the InChIKey of 3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is XTFYTAKLOUIRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-11-20-15-8-7-13(9-16(15)24-11)21-18(23)19(2)10-12-5-3-4-6-14(12)17(22)25-19/h3-9H,10H2,1-2H3,(H,21,23).
What are the key properties of 3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide?
3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 86921779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).