8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

C17H22ClN3O2 — CID 58424892

IUPAC8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCOc1cc(CN(C)CCCl)cc2[nH]c(=O)c3c(c12)NCCC3
InChIInChI=1S/C17H22ClN3O2/c1-21(7-5-18)10-11-8-13-15(14(9-11)23-2)16-12(17(22)20-13)4-3-6-19-16/h8-9,19H,3-7,10H2,1-2H3,(H,20,22)
InChIKeyDLHPEGPNZZBUOM-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.57
Rot. Bonds5

About 8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 58424892) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
PubChem CID58424892
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCOc1cc(CN(C)CCCl)cc2[nH]c(=O)c3c(c12)NCCC3
InChIInChI=1S/C17H22ClN3O2/c1-21(7-5-18)10-11-8-13-15(14(9-11)23-2)16-12(17(22)20-13)4-3-6-19-16/h8-9,19H,3-7,10H2,1-2H3,(H,20,22)
InChIKeyDLHPEGPNZZBUOM-UHFFFAOYSA-N
XLogP2.57
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (CID 58424892) is 8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is COc1cc(CN(C)CCCl)cc2[nH]c(=O)c3c(c12)NCCC3.
What is the InChIKey of 8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is DLHPEGPNZZBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-21(7-5-18)10-11-8-13-15(14(9-11)23-2)16-12(17(22)20-13)4-3-6-19-16/h8-9,19H,3-7,10H2,1-2H3,(H,20,22).
What are the key properties of 8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 335.84 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-chloroethyl(methyl)amino]methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 58424892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).