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

C23H27ClFNO4 — CID 135132545

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

(6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 135132545) has the molecular formula C23H27ClFNO4 and a molecular weight of 435.92 g/mol. Its IUPAC name is (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
• PubChem CID: 135132545
• Molecular Formula: C23H27ClFNO4
• Molecular Weight: 435.92 g/mol
• Exact Mass: 435.16
• IUPAC Name: (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
• SMILES: COCCCOc1cc2c(cc1Cl)-c1c(F)c(=O)c(C(C)=O)cn1[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C23H27ClFNO4/c1-13(27)16-12-26-19(23(2,3)4)10-14-9-18(30-8-6-7-29-5)17(24)11-15(14)21(26)20(25)22(16)28/h9,11-12,19H,6-8,10H2,1-5H3/t19-/m0/s1
• InChIKey: JMOJYXXAWIVLKD-IBGZPJMESA-N
• XLogP: 5.07
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.92
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?

The IUPAC name of (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one (CID 135132545) is (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one.

What is the SMILES notation for (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?

The canonical SMILES for (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one is COCCCOc1cc2c(cc1Cl)-c1c(F)c(=O)c(C(C)=O)cn1[C@H](C(C)(C)C)C2.

What is the InChIKey of (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?

The InChIKey is JMOJYXXAWIVLKD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27ClFNO4/c1-13(27)16-12-26-19(23(2,3)4)10-14-9-18(30-8-6-7-29-5)17(24)11-15(14)21(26)20(25)22(16)28/h9,11-12,19H,6-8,10H2,1-5H3/t19-/m0/s1.

What are the key properties of (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?

(6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 435.92 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 135132545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).