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]propan-1-one

C21H35ClF2N4O2 — CID 140882633

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]propan-1-one
SMILESCCC(=O)N1CCN(C2NCNC3C(F)C(C4C(O)CCCC4F)C(Cl)CC32)CC1
InChIInChI=1S/C21H35ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h12-15,17-21,25-26,29H,2-11H2,1H3
InChIKeyWEDODWUTRYZLQY-UHFFFAOYSA-N
MW448.99 g/mol
LogP1.47
Rot. Bonds3

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]propan-1-one

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]propan-1-one (PubChem CID 140882633) has the molecular formula C21H35ClF2N4O2 and a molecular weight of 448.99 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]propan-1-one.

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]propan-1-one
PubChem CID140882633
Molecular FormulaC21H35ClF2N4O2
Molecular Weight448.99 g/mol
Exact Mass448.24
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]propan-1-one
SMILESCCC(=O)N1CCN(C2NCNC3C(F)C(C4C(O)CCCC4F)C(Cl)CC32)CC1
InChIInChI=1S/C21H35ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h12-15,17-21,25-26,29H,2-11H2,1H3
InChIKeyWEDODWUTRYZLQY-UHFFFAOYSA-N
XLogP1.47
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 51.47
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]propan-1-one 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]propan-1-one?
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]propan-1-one (CID 140882633) 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]propan-1-one.
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]propan-1-one?
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]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is WEDODWUTRYZLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h12-15,17-21,25-26,29H,2-11H2,1H3.
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]propan-1-one?
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]propan-1-one has a molecular weight of 448.99 g/mol, XLogP of 1.47, 3 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]propan-1-one is sourced from PubChem (CID 140882633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).