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

C20H33ClF2N4O2 — CID 140882597

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2NCNC3C(F)C(C4C(O)CCCC4F)C(Cl)CC32)CC1
InChIInChI=1S/C20H33ClF2N4O2/c1-11(28)26-5-7-27(8-6-26)20-12-9-13(21)16(18(23)19(12)24-10-25-20)17-14(22)3-2-4-15(17)29/h12-20,24-25,29H,2-10H2,1H3
InChIKeyRSMYAJUVUUUERD-UHFFFAOYSA-N
MW434.96 g/mol
LogP1.08
Rot. Bonds2

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

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone (PubChem CID 140882597) has the molecular formula C20H33ClF2N4O2 and a molecular weight of 434.96 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexyl)-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-(2-fluoro-6-hydroxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone
PubChem CID140882597
Molecular FormulaC20H33ClF2N4O2
Molecular Weight434.96 g/mol
Exact Mass434.23
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2NCNC3C(F)C(C4C(O)CCCC4F)C(Cl)CC32)CC1
InChIInChI=1S/C20H33ClF2N4O2/c1-11(28)26-5-7-27(8-6-26)20-12-9-13(21)16(18(23)19(12)24-10-25-20)17-14(22)3-2-4-15(17)29/h12-20,24-25,29H,2-10H2,1H3
InChIKeyRSMYAJUVUUUERD-UHFFFAOYSA-N
XLogP1.08
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 51.08
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-(2-fluoro-6-hydroxycyclohexyl)-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-(2-fluoro-6-hydroxycyclohexyl)-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-(2-fluoro-6-hydroxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone (CID 140882597) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexyl)-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-(2-fluoro-6-hydroxycyclohexyl)-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-(2-fluoro-6-hydroxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2NCNC3C(F)C(C4C(O)CCCC4F)C(Cl)CC32)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is RSMYAJUVUUUERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClF2N4O2/c1-11(28)26-5-7-27(8-6-26)20-12-9-13(21)16(18(23)19(12)24-10-25-20)17-14(22)3-2-4-15(17)29/h12-20,24-25,29H,2-10H2,1H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 434.96 g/mol, XLogP of 1.08, 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-(2-fluoro-6-hydroxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 140882597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).