3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one

C22H24F2N2O2 — CID 162488453

IUPAC3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCc1nc2c(cc1Cc1ccc(F)c(F)c1)C(=O)N([C@H]1CCCC[C@@H]1O)CC2
InChIInChI=1S/C22H24F2N2O2/c1-13-15(10-14-6-7-17(23)18(24)11-14)12-16-19(25-13)8-9-26(22(16)28)20-4-2-3-5-21(20)27/h6-7,11-12,20-21,27H,2-5,8-10H2,1H3/t20-,21-/m0/s1
InChIKeyAPNGLPJOPKOCHA-SFTDATJTSA-N
MW386.44 g/mol
LogP3.56
Rot. Bonds3

About 3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one

3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 162488453) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID162488453
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCc1nc2c(cc1Cc1ccc(F)c(F)c1)C(=O)N([C@H]1CCCC[C@@H]1O)CC2
InChIInChI=1S/C22H24F2N2O2/c1-13-15(10-14-6-7-17(23)18(24)11-14)12-16-19(25-13)8-9-26(22(16)28)20-4-2-3-5-21(20)27/h6-7,11-12,20-21,27H,2-5,8-10H2,1H3/t20-,21-/m0/s1
InChIKeyAPNGLPJOPKOCHA-SFTDATJTSA-N
XLogP3.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one (CID 162488453) is 3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one is Cc1nc2c(cc1Cc1ccc(F)c(F)c1)C(=O)N([C@H]1CCCC[C@@H]1O)CC2.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is APNGLPJOPKOCHA-SFTDATJTSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-13-15(10-14-6-7-17(23)18(24)11-14)12-16-19(25-13)8-9-26(22(16)28)20-4-2-3-5-21(20)27/h6-7,11-12,20-21,27H,2-5,8-10H2,1H3/t20-,21-/m0/s1.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one has a molecular weight of 386.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 162488453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).