(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C17H14BrNO3 — CID 1096273

IUPAC(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESC[C@]1(C(=O)Nc2ccc(Br)cc2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H14BrNO3/c1-17(16(21)19-13-8-6-12(18)7-9-13)10-11-4-2-3-5-14(11)15(20)22-17/h2-9H,10H2,1H3,(H,19,21)/t17-/m1/s1
InChIKeyVBUFFAZSHPHWKB-QGZVFWFLSA-N
MW360.21 g/mol
LogP3.56
Rot. Bonds2

About (3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 1096273) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID1096273
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESC[C@]1(C(=O)Nc2ccc(Br)cc2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H14BrNO3/c1-17(16(21)19-13-8-6-12(18)7-9-13)10-11-4-2-3-5-14(11)15(20)22-17/h2-9H,10H2,1H3,(H,19,21)/t17-/m1/s1
InChIKeyVBUFFAZSHPHWKB-QGZVFWFLSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78710241
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55715250
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55396912
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 1096273) is (3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is C[C@]1(C(=O)Nc2ccc(Br)cc2)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is VBUFFAZSHPHWKB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-17(16(21)19-13-8-6-12(18)7-9-13)10-11-4-2-3-5-14(11)15(20)22-17/h2-9H,10H2,1H3,(H,19,21)/t17-/m1/s1.
What are the key properties of (3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 360.21 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 1096273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).