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

C20H19ClN2O2 — CID 66717068

IUPAC6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2N1
InChIInChI=1S/C20H19ClN2O2/c21-17-4-2-15(3-5-17)16-7-9-23(10-8-16)12-14-1-6-19-18(11-14)22-20(24)13-25-19/h1-7,11H,8-10,12-13H2,(H,22,24)
InChIKeyDILADYSWTPWOGH-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.96
Rot. Bonds3

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

6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 66717068) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID66717068
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2N1
InChIInChI=1S/C20H19ClN2O2/c21-17-4-2-15(3-5-17)16-7-9-23(10-8-16)12-14-1-6-19-18(11-14)22-20(24)13-25-19/h1-7,11H,8-10,12-13H2,(H,22,24)
InChIKeyDILADYSWTPWOGH-UHFFFAOYSA-N
XLogP3.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 66717068) is 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2N1.
What is the InChIKey of 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DILADYSWTPWOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c21-17-4-2-15(3-5-17)16-7-9-23(10-8-16)12-14-1-6-19-18(11-14)22-20(24)13-25-19/h1-7,11H,8-10,12-13H2,(H,22,24).
What are the key properties of 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 354.84 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66717068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).