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]propan-1-one

C25H42ClFN4O2 — CID 140882610

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]propan-1-one
SMILESCCC(=O)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C25H42ClFN4O2/c1-2-21(33)30-7-9-31(10-8-30)25-19-13-20(26)22(23(27)24(19)28-14-29-25)18-12-16(32)11-15-5-3-4-6-17(15)18/h15-20,22-25,28-29,32H,2-14H2,1H3
InChIKeyDGCHIDNPFKWOTR-UHFFFAOYSA-N
MW485.09 g/mol
LogP2.54
Rot. Bonds3

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]propan-1-one

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]propan-1-one (PubChem CID 140882610) has the molecular formula C25H42ClFN4O2 and a molecular weight of 485.09 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]propan-1-one.

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]propan-1-one
PubChem CID140882610
Molecular FormulaC25H42ClFN4O2
Molecular Weight485.09 g/mol
Exact Mass484.30
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]propan-1-one
SMILESCCC(=O)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C25H42ClFN4O2/c1-2-21(33)30-7-9-31(10-8-30)25-19-13-20(26)22(23(27)24(19)28-14-29-25)18-12-16(32)11-15-5-3-4-6-17(15)18/h15-20,22-25,28-29,32H,2-14H2,1H3
InChIKeyDGCHIDNPFKWOTR-UHFFFAOYSA-N
XLogP2.54
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.09
LogP ≤ 52.54
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]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-(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]propan-1-one?
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]propan-1-one (CID 140882610) 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]propan-1-one.
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]propan-1-one?
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]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is DGCHIDNPFKWOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42ClFN4O2/c1-2-21(33)30-7-9-31(10-8-30)25-19-13-20(26)22(23(27)24(19)28-14-29-25)18-12-16(32)11-15-5-3-4-6-17(15)18/h15-20,22-25,28-29,32H,2-14H2,1H3.
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]propan-1-one?
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]propan-1-one has a molecular weight of 485.09 g/mol, XLogP of 2.54, 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-(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]propan-1-one is sourced from PubChem (CID 140882610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).