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

C30H33FN2O4 — CID 122641987

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CCC(c4ccc(F)cc4)CC3)ccc1-2
InChIInChI=1S/C30H33FN2O4/c1-20-28(34)17-29(37-19-26-18-35-14-15-36-26)33-13-10-23-16-25(6-7-27(23)30(20)33)32-11-8-22(9-12-32)21-2-4-24(31)5-3-21/h2-7,16-17,22,26H,8-15,18-19H2,1H3/t26-/m0/s1
InChIKeyADYDVZOUKNOUQC-SANMLTNESA-N
MW504.60 g/mol
LogP4.70
Rot. Bonds5

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

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641987) has the molecular formula C30H33FN2O4 and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122641987
Molecular FormulaC30H33FN2O4
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CCC(c4ccc(F)cc4)CC3)ccc1-2
InChIInChI=1S/C30H33FN2O4/c1-20-28(34)17-29(37-19-26-18-35-14-15-36-26)33-13-10-23-16-25(6-7-27(23)30(20)33)32-11-8-22(9-12-32)21-2-4-24(31)5-3-21/h2-7,16-17,22,26H,8-15,18-19H2,1H3/t26-/m0/s1
InChIKeyADYDVZOUKNOUQC-SANMLTNESA-N
XLogP4.70
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641987) is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CCC(c4ccc(F)cc4)CC3)ccc1-2.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is ADYDVZOUKNOUQC-SANMLTNESA-N. The full InChI is InChI=1S/C30H33FN2O4/c1-20-28(34)17-29(37-19-26-18-35-14-15-36-26)33-13-10-23-16-25(6-7-27(23)30(20)33)32-11-8-22(9-12-32)21-2-4-24(31)5-3-21/h2-7,16-17,22,26H,8-15,18-19H2,1H3/t26-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 504.60 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).