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

C23H23BrN2O4 — CID 35575759

IUPAC7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
SMILESCOc1ccc([C@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCC2)cc1
InChIInChI=1S/C23H23BrN2O4/c1-29-17-7-4-15(5-8-17)19(26-10-2-3-11-26)14-25-23(28)22-13-20(27)18-9-6-16(24)12-21(18)30-22/h4-9,12-13,19H,2-3,10-11,14H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyPAEMSBSILZQIOG-IBGZPJMESA-N
MW471.35 g/mol
LogP4.13
Rot. Bonds6

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

7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide (PubChem CID 35575759) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is 7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
PubChem CID35575759
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
SMILESCOc1ccc([C@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCC2)cc1
InChIInChI=1S/C23H23BrN2O4/c1-29-17-7-4-15(5-8-17)19(26-10-2-3-11-26)14-25-23(28)22-13-20(27)18-9-6-16(24)12-21(18)30-22/h4-9,12-13,19H,2-3,10-11,14H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyPAEMSBSILZQIOG-IBGZPJMESA-N
XLogP4.13
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 52988347
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 43843779
6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 45154906
6-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-7-methyl-4-oxochromene-2-carboxamide
CID 35574019
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 35574687
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5,7-dimethyl-4-oxochromene-2-carboxamide
CID 43843761
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide
CID 35575728
7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35575863
5-(4-bromophenyl)sulfonyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
CID 98295079
7-bromo-N-[2-(5-methylfuran-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 146052741
N-[2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 50751397
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 19114549

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of 7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide (CID 35575759) is 7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide is COc1ccc([C@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCC2)cc1.
What is the InChIKey of 7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
The InChIKey is PAEMSBSILZQIOG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-29-17-7-4-15(5-8-17)19(26-10-2-3-11-26)14-25-23(28)22-13-20(27)18-9-6-16(24)12-21(18)30-22/h4-9,12-13,19H,2-3,10-11,14H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of 7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide has a molecular weight of 471.35 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 35575759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).