(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide

C19H17N5O3 — CID 7710918

IUPAC(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
SMILESCc1ccc2c(c1)C[C@](C)(C(=O)Nc1cccc(-n3cnnn3)c1)OC2=O
InChIInChI=1S/C19H17N5O3/c1-12-6-7-16-13(8-12)10-19(2,27-17(16)25)18(26)21-14-4-3-5-15(9-14)24-11-20-22-23-24/h3-9,11H,10H2,1-2H3,(H,21,26)/t19-/m1/s1
InChIKeyFPDLJPJAWOLUMX-LJQANCHMSA-N
MW363.38 g/mol
LogP2.08
Rot. Bonds3

About (3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide

(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide (PubChem CID 7710918) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is (3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
PubChem CID7710918
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
SMILESCc1ccc2c(c1)C[C@](C)(C(=O)Nc1cccc(-n3cnnn3)c1)OC2=O
InChIInChI=1S/C19H17N5O3/c1-12-6-7-16-13(8-12)10-19(2,27-17(16)25)18(26)21-14-4-3-5-15(9-14)24-11-20-22-23-24/h3-9,11H,10H2,1-2H3,(H,21,26)/t19-/m1/s1
InChIKeyFPDLJPJAWOLUMX-LJQANCHMSA-N
XLogP2.08
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710891
5-(4-methylphenyl)-N-[3-(tetrazol-1-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 146021404
3-methyl-N-[3-(tetrazol-1-yl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119943848
4-(methoxymethyl)-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 120617842
dimethyl 2-[[(3S)-3,6-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 7632914
2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537702
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
4-methyl-N-[3-(tetrazol-1-yl)phenyl]thiadiazole-5-carboxamide
CID 146021769
(2R)-2-amino-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 54991235
2-ethyl-N-[3-(tetrazol-1-yl)phenyl]butanamide
CID 47097708
N-[(3-methyloxetan-3-yl)methyl]-3-(tetrazol-1-yl)aniline
CID 107234994

Frequently Asked Questions

What is the IUPAC name of (3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide (CID 7710918) is (3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide is Cc1ccc2c(c1)C[C@](C)(C(=O)Nc1cccc(-n3cnnn3)c1)OC2=O.
What is the InChIKey of (3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide?
The InChIKey is FPDLJPJAWOLUMX-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-12-6-7-16-13(8-12)10-19(2,27-17(16)25)18(26)21-14-4-3-5-15(9-14)24-11-20-22-23-24/h3-9,11H,10H2,1-2H3,(H,21,26)/t19-/m1/s1.
What are the key properties of (3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide?
(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide has a molecular weight of 363.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide is sourced from PubChem (CID 7710918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).