4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

C24H29FN2O4 — CID 122641929

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CCCC(F)C3)ccc1-2
InChIInChI=1S/C24H29FN2O4/c1-16-22(28)12-23(31-15-20-14-29-9-10-30-20)27-8-6-17-11-19(4-5-21(17)24(16)27)26-7-2-3-18(25)13-26/h4-5,11-12,18,20H,2-3,6-10,13-15H2,1H3/t18?,20-/m0/s1
InChIKeyJJAMGRRCKWDWKI-IJHRGXPZSA-N
MW428.50 g/mol
LogP3.11
Rot. Bonds4

About 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641929) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122641929
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CCCC(F)C3)ccc1-2
InChIInChI=1S/C24H29FN2O4/c1-16-22(28)12-23(31-15-20-14-29-9-10-30-20)27-8-6-17-11-19(4-5-21(17)24(16)27)26-7-2-3-18(25)13-26/h4-5,11-12,18,20H,2-3,6-10,13-15H2,1H3/t18?,20-/m0/s1
InChIKeyJJAMGRRCKWDWKI-IJHRGXPZSA-N
XLogP3.11
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.11
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-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641929) is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-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-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CCCC(F)C3)ccc1-2.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is JJAMGRRCKWDWKI-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-16-22(28)12-23(31-15-20-14-29-9-10-30-20)27-8-6-17-11-19(4-5-21(17)24(16)27)26-7-2-3-18(25)13-26/h4-5,11-12,18,20H,2-3,6-10,13-15H2,1H3/t18?,20-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 428.50 g/mol, XLogP of 3.11, 4 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-(3-fluoropiperidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).