7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide

C22H20BrClN2O3 — CID 35575863

IUPAC7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
SMILESO=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1cc(=O)c2ccc(Br)cc2o1
InChIInChI=1S/C22H20BrClN2O3/c23-14-7-8-16-19(27)12-21(29-20(16)11-14)22(28)25-13-18(26-9-3-4-10-26)15-5-1-2-6-17(15)24/h1-2,5-8,11-12,18H,3-4,9-10,13H2,(H,25,28)/t18-/m0/s1
InChIKeyZACKNKWMOJTTRC-SFHVURJKSA-N
MW475.77 g/mol
LogP4.78
Rot. Bonds5

About 7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide

7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide (PubChem CID 35575863) has the molecular formula C22H20BrClN2O3 and a molecular weight of 475.77 g/mol. Its IUPAC name is 7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
PubChem CID35575863
Molecular FormulaC22H20BrClN2O3
Molecular Weight475.77 g/mol
Exact Mass474.03
IUPAC Name7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
SMILESO=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1cc(=O)c2ccc(Br)cc2o1
InChIInChI=1S/C22H20BrClN2O3/c23-14-7-8-16-19(27)12-21(29-20(16)11-14)22(28)25-13-18(26-9-3-4-10-26)15-5-1-2-6-17(15)24/h1-2,5-8,11-12,18H,3-4,9-10,13H2,(H,25,28)/t18-/m0/s1
InChIKeyZACKNKWMOJTTRC-SFHVURJKSA-N
XLogP4.78
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.77
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-methyl-4-oxochromene-2-carboxamide;hydrochloride
CID 52988407
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide
CID 35575728
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 43843789
7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35575759
N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 35574690
7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 52988347
7-bromo-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxochromene-2-carboxamide
CID 35576051
6-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 43843758
6-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-4-oxochromene-2-carboxamide
CID 45155279
7-bromo-N-[2-(5-methylfuran-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 146052741
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 26834088
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]furan-2-carboxamide
CID 17013059

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of 7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide (CID 35575863) is 7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide is O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1cc(=O)c2ccc(Br)cc2o1.
What is the InChIKey of 7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
The InChIKey is ZACKNKWMOJTTRC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20BrClN2O3/c23-14-7-8-16-19(27)12-21(29-20(16)11-14)22(28)25-13-18(26-9-3-4-10-26)15-5-1-2-6-17(15)24/h1-2,5-8,11-12,18H,3-4,9-10,13H2,(H,25,28)/t18-/m0/s1.
What are the key properties of 7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide has a molecular weight of 475.77 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 35575863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).