(6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C23H28FNO6 — CID 134210692

IUPAC(6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OCCCOC)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-2
InChIInChI=1S/C23H28FNO6/c1-23(2,3)18-10-13-9-17(31-8-6-7-29-4)16(30-5)11-14(13)20-19(24)21(26)15(22(27)28)12-25(18)20/h9,11-12,18H,6-8,10H2,1-5H3,(H,27,28)/t18-/m0/s1/i5D3
InChIKeyZKTCGTSGMDPTNG-QEPJKHGMSA-N
MW436.49 g/mol
LogP3.92
Rot. Bonds8

About (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 134210692) has the molecular formula C23H28FNO6 and a molecular weight of 436.49 g/mol. Its IUPAC name is (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID134210692
Molecular FormulaC23H28FNO6
Molecular Weight436.49 g/mol
Exact Mass436.21
IUPAC Name(6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OCCCOC)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-2
InChIInChI=1S/C23H28FNO6/c1-23(2,3)18-10-13-9-17(31-8-6-7-29-4)16(30-5)11-14(13)20-19(24)21(26)15(22(27)28)12-25(18)20/h9,11-12,18H,6-8,10H2,1-5H3,(H,27,28)/t18-/m0/s1/i5D3
InChIKeyZKTCGTSGMDPTNG-QEPJKHGMSA-N
XLogP3.92
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132543
(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
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
6-tert-butyl-10-chloro-1-isocyano-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 140879827
(6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
CID 140879824
ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879831
6-tert-butyl-2-cyclopropyl-11-hydroxy-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 155045543
6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328831
(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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 134210692) is (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is [2H]C([2H])([2H])Oc1cc2c(cc1OCCCOC)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-2.
What is the InChIKey of (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is ZKTCGTSGMDPTNG-QEPJKHGMSA-N. The full InChI is InChI=1S/C23H28FNO6/c1-23(2,3)18-10-13-9-17(31-8-6-7-29-4)16(30-5)11-14(13)20-19(24)21(26)15(22(27)28)12-25(18)20/h9,11-12,18H,6-8,10H2,1-5H3,(H,27,28)/t18-/m0/s1/i5D3.
What are the key properties of (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
(6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 436.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 134210692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).