9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

C20H22ClNO5 — CID 170067506

IUPAC9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCCl)ccc1-2
InChIInChI=1S/C20H22ClNO5/c1-13-18(23)9-19(26-11-16-10-24-6-7-25-16)22-5-4-14-8-15(27-12-21)2-3-17(14)20(13)22/h2-3,8-9,16H,4-7,10-12H2,1H3/t16-/m0/s1
InChIKeyNTUFDTOFPQBOOY-INIZCTEOSA-N
MW391.85 g/mol
LogP2.75
Rot. Bonds5

About 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 170067506) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID170067506
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCCl)ccc1-2
InChIInChI=1S/C20H22ClNO5/c1-13-18(23)9-19(26-11-16-10-24-6-7-25-16)22-5-4-14-8-15(27-12-21)2-3-17(14)20(13)22/h2-3,8-9,16H,4-7,10-12H2,1H3/t16-/m0/s1
InChIKeyNTUFDTOFPQBOOY-INIZCTEOSA-N
XLogP2.75
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 170067506) is 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCCl)ccc1-2.
What is the InChIKey of 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is NTUFDTOFPQBOOY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-13-18(23)9-19(26-11-16-10-24-6-7-25-16)22-5-4-14-8-15(27-12-21)2-3-17(14)20(13)22/h2-3,8-9,16H,4-7,10-12H2,1H3/t16-/m0/s1.
What are the key properties of 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 391.85 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 170067506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).