3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one

C24H30FNO5 — CID 135132543

IUPAC3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOCCCOc1cc2c(cc1OC)-c1c(F)c(=O)c(C(C)=O)cn1C(C(C)(C)C)C2
InChIInChI=1S/C24H30FNO5/c1-14(27)17-13-26-20(24(2,3)4)11-15-10-19(31-9-7-8-29-5)18(30-6)12-16(15)22(26)21(25)23(17)28/h10,12-13,20H,7-9,11H2,1-6H3
InChIKeyKQFAZTWBHQSLNU-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.42
Rot. Bonds7

About 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one

3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 135132543) has the molecular formula C24H30FNO5 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID135132543
Molecular FormulaC24H30FNO5
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOCCCOc1cc2c(cc1OC)-c1c(F)c(=O)c(C(C)=O)cn1C(C(C)(C)C)C2
InChIInChI=1S/C24H30FNO5/c1-14(27)17-13-26-20(24(2,3)4)11-15-10-19(31-9-7-8-29-5)18(30-6)12-16(15)22(26)21(25)23(17)28/h10,12-13,20H,7-9,11H2,1-6H3
InChIKeyKQFAZTWBHQSLNU-UHFFFAOYSA-N
XLogP4.42
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one with MolForge

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Related Compounds

3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132542
(6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132545
(6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134210692
(6R)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134223959
(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane
CID 158770990
ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879831
(2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
CID 130354819
6-tert-butyl-10-chloro-1-isocyano-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 140879827
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425751

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one (CID 135132543) is 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one is COCCCOc1cc2c(cc1OC)-c1c(F)c(=O)c(C(C)=O)cn1C(C(C)(C)C)C2.
What is the InChIKey of 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is KQFAZTWBHQSLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5/c1-14(27)17-13-26-20(24(2,3)4)11-15-10-19(31-9-7-8-29-5)18(30-6)12-16(15)22(26)21(25)23(17)28/h10,12-13,20H,7-9,11H2,1-6H3.
What are the key properties of 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?
3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 431.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 135132543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).