3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one

C22H17BrN2O2 — CID 176729804

IUPAC3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1NC(c1ccc(Br)cc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C22H17BrN2O2/c23-16-8-5-15(6-9-16)22(25-18-13-24-12-11-19(18)26)21-17-4-2-1-3-14(17)7-10-20(21)27/h1-13,22,25,27H,(H,24,26)
InChIKeyHGIYVOSDJBDYLY-UHFFFAOYSA-N
MW421.29 g/mol
LogP5.20
Rot. Bonds4

About 3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one

3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one (PubChem CID 176729804) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is 3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one
PubChem CID176729804
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1NC(c1ccc(Br)cc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C22H17BrN2O2/c23-16-8-5-15(6-9-16)22(25-18-13-24-12-11-19(18)26)21-17-4-2-1-3-14(17)7-10-20(21)27/h1-13,22,25,27H,(H,24,26)
InChIKeyHGIYVOSDJBDYLY-UHFFFAOYSA-N
XLogP5.20
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one?
The IUPAC name of 3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one (CID 176729804) is 3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one.
What is the SMILES notation for 3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one?
The canonical SMILES for 3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one is O=c1cc[nH]cc1NC(c1ccc(Br)cc1)c1c(O)ccc2ccccc12.
What is the InChIKey of 3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one?
The InChIKey is HGIYVOSDJBDYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2/c23-16-8-5-15(6-9-16)22(25-18-13-24-12-11-19(18)26)21-17-4-2-1-3-14(17)7-10-20(21)27/h1-13,22,25,27H,(H,24,26).
What are the key properties of 3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one?
3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one has a molecular weight of 421.29 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one is sourced from PubChem (CID 176729804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).