N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide

C19H21BrN2O3 — CID 24764922

IUPACN-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide
SMILESC[C@@H](NC(=O)Cc1ccc2c(c1)OCCC2(C)O)c1ccc(Br)cn1
InChIInChI=1S/C19H21BrN2O3/c1-12(16-6-4-14(20)11-21-16)22-18(23)10-13-3-5-15-17(9-13)25-8-7-19(15,2)24/h3-6,9,11-12,24H,7-8,10H2,1-2H3,(H,22,23)/t12-,19?/m1/s1
InChIKeyKZNRXUBQVNJQQW-ISGGMURCSA-N
MW405.29 g/mol
LogP3.25
Rot. Bonds4

About N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide

N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide (PubChem CID 24764922) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide
PubChem CID24764922
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC NameN-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide
SMILESC[C@@H](NC(=O)Cc1ccc2c(c1)OCCC2(C)O)c1ccc(Br)cn1
InChIInChI=1S/C19H21BrN2O3/c1-12(16-6-4-14(20)11-21-16)22-18(23)10-13-3-5-15-17(9-13)25-8-7-19(15,2)24/h3-6,9,11-12,24H,7-8,10H2,1-2H3,(H,22,23)/t12-,19?/m1/s1
InChIKeyKZNRXUBQVNJQQW-ISGGMURCSA-N
XLogP3.25
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide?
The IUPAC name of N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide (CID 24764922) is N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide is C[C@@H](NC(=O)Cc1ccc2c(c1)OCCC2(C)O)c1ccc(Br)cn1.
What is the InChIKey of N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide?
The InChIKey is KZNRXUBQVNJQQW-ISGGMURCSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-12(16-6-4-14(20)11-21-16)22-18(23)10-13-3-5-15-17(9-13)25-8-7-19(15,2)24/h3-6,9,11-12,24H,7-8,10H2,1-2H3,(H,22,23)/t12-,19?/m1/s1.
What are the key properties of N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide?
N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide has a molecular weight of 405.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-2-(4-hydroxy-4-methyl-2,3-dihydrochromen-7-yl)acetamide is sourced from PubChem (CID 24764922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).