8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C21H20Cl2N2O2 — CID 66716909

IUPAC8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2c(Cl)cc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O
InChIInChI=1S/C21H20Cl2N2O2/c1-13-21(26)24-19-11-14(10-18(23)20(19)27-13)12-25-8-6-16(7-9-25)15-2-4-17(22)5-3-15/h2-6,10-11,13H,7-9,12H2,1H3,(H,24,26)
InChIKeySGTVVKALDGJZKZ-UHFFFAOYSA-N
MW403.31 g/mol
LogP5.00
Rot. Bonds3

About 8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 66716909) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID66716909
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2c(Cl)cc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O
InChIInChI=1S/C21H20Cl2N2O2/c1-13-21(26)24-19-11-14(10-18(23)20(19)27-13)12-25-8-6-16(7-9-25)15-2-4-17(22)5-3-15/h2-6,10-11,13H,7-9,12H2,1H3,(H,24,26)
InChIKeySGTVVKALDGJZKZ-UHFFFAOYSA-N
XLogP5.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 66716909) is 8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2c(Cl)cc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O.
What is the InChIKey of 8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is SGTVVKALDGJZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-13-21(26)24-19-11-14(10-18(23)20(19)27-13)12-25-8-6-16(7-9-25)15-2-4-17(22)5-3-15/h2-6,10-11,13H,7-9,12H2,1H3,(H,24,26).
What are the key properties of 8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 403.31 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66716909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).