(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide

C18H15N5O3 — CID 7710891

IUPAC(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
SMILESC[C@@]1(C(=O)Nc2cccc(-n3cnnn3)c2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H15N5O3/c1-18(10-12-5-2-3-8-15(12)16(24)26-18)17(25)20-13-6-4-7-14(9-13)23-11-19-21-22-23/h2-9,11H,10H2,1H3,(H,20,25)/t18-/m0/s1
InChIKeySJTILXWFZPISBP-SFHVURJKSA-N
MW349.35 g/mol
LogP1.77
Rot. Bonds3

About (3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide

(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide (PubChem CID 7710891) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is (3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
PubChem CID7710891
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
SMILESC[C@@]1(C(=O)Nc2cccc(-n3cnnn3)c2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H15N5O3/c1-18(10-12-5-2-3-8-15(12)16(24)26-18)17(25)20-13-6-4-7-14(9-13)23-11-19-21-22-23/h2-9,11H,10H2,1H3,(H,20,25)/t18-/m0/s1
InChIKeySJTILXWFZPISBP-SFHVURJKSA-N
XLogP1.77
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710918
(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
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8572196
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
3-methyl-N-[3-(tetrazol-1-yl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119943848
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
4-(methoxymethyl)-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 120617842
2,2-diphenyl-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 7694180

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide (CID 7710891) is (3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide is C[C@@]1(C(=O)Nc2cccc(-n3cnnn3)c2)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide?
The InChIKey is SJTILXWFZPISBP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-18(10-12-5-2-3-8-15(12)16(24)26-18)17(25)20-13-6-4-7-14(9-13)23-11-19-21-22-23/h2-9,11H,10H2,1H3,(H,20,25)/t18-/m0/s1.
What are the key properties of (3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide?
(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide is sourced from PubChem (CID 7710891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).