(3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C16H18BrNO3 — CID 7464466

IUPAC(3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESC[C@]1(C(=O)NC2CCCC2)Cc2ccc(Br)cc2C(=O)O1
InChIInChI=1S/C16H18BrNO3/c1-16(15(20)18-12-4-2-3-5-12)9-10-6-7-11(17)8-13(10)14(19)21-16/h6-8,12H,2-5,9H2,1H3,(H,18,20)/t16-/m1/s1
InChIKeyIPTMZJNYLMHPQU-MRXNPFEDSA-N
MW352.23 g/mol
LogP2.98
Rot. Bonds2

About (3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 7464466) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID7464466
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESC[C@]1(C(=O)NC2CCCC2)Cc2ccc(Br)cc2C(=O)O1
InChIInChI=1S/C16H18BrNO3/c1-16(15(20)18-12-4-2-3-5-12)9-10-6-7-11(17)8-13(10)14(19)21-16/h6-8,12H,2-5,9H2,1H3,(H,18,20)/t16-/m1/s1
InChIKeyIPTMZJNYLMHPQU-MRXNPFEDSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 7464466) is (3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide is C[C@]1(C(=O)NC2CCCC2)Cc2ccc(Br)cc2C(=O)O1.
What is the InChIKey of (3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is IPTMZJNYLMHPQU-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-16(15(20)18-12-4-2-3-5-12)9-10-6-7-11(17)8-13(10)14(19)21-16/h6-8,12H,2-5,9H2,1H3,(H,18,20)/t16-/m1/s1.
What are the key properties of (3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 352.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-bromo-N-cyclopentyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 7464466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).