1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone

C24H40ClFN4O2 — CID 140882627

IUPAC1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C24H40ClFN4O2/c1-14(31)29-6-8-30(9-7-29)24-19-12-20(25)21(22(26)23(19)27-13-28-24)18-11-16(32)10-15-4-2-3-5-17(15)18/h15-24,27-28,32H,2-13H2,1H3
InChIKeyHLJYVIBZKKHRBL-UHFFFAOYSA-N
MW471.06 g/mol
LogP2.15
Rot. Bonds2

About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone (PubChem CID 140882627) has the molecular formula C24H40ClFN4O2 and a molecular weight of 471.06 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone
PubChem CID140882627
Molecular FormulaC24H40ClFN4O2
Molecular Weight471.06 g/mol
Exact Mass470.28
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C24H40ClFN4O2/c1-14(31)29-6-8-30(9-7-29)24-19-12-20(25)21(22(26)23(19)27-13-28-24)18-11-16(32)10-15-4-2-3-5-17(15)18/h15-24,27-28,32H,2-13H2,1H3
InChIKeyHLJYVIBZKKHRBL-UHFFFAOYSA-N
XLogP2.15
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.06
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone (CID 140882627) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is HLJYVIBZKKHRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40ClFN4O2/c1-14(31)29-6-8-30(9-7-29)24-19-12-20(25)21(22(26)23(19)27-13-28-24)18-11-16(32)10-15-4-2-3-5-17(15)18/h15-24,27-28,32H,2-13H2,1H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 471.06 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 140882627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).