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]-N'-hydroxypiperazine-1-carboximidamide

C23H40ClFN6O2 — CID 140882601

IUPAC4-[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]-N'-hydroxypiperazine-1-carboximidamide
SMILESN/C(=N\O)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C23H40ClFN6O2/c24-18-11-17-21(27-12-28-22(17)30-5-7-31(8-6-30)23(26)29-33)20(25)19(18)16-10-14(32)9-13-3-1-2-4-15(13)16/h13-22,27-28,32-33H,1-12H2,(H2,26,29)
InChIKeyJLFMNFXMEGXJSS-UHFFFAOYSA-N
MW487.06 g/mol
LogP1.31
Rot. Bonds2

About 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]-N'-hydroxypiperazine-1-carboximidamide

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]-N'-hydroxypiperazine-1-carboximidamide (PubChem CID 140882601) has the molecular formula C23H40ClFN6O2 and a molecular weight of 487.06 g/mol. Its IUPAC name is 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]-N'-hydroxypiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[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]-N'-hydroxypiperazine-1-carboximidamide
PubChem CID140882601
Molecular FormulaC23H40ClFN6O2
Molecular Weight487.06 g/mol
Exact Mass486.29
IUPAC Name4-[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]-N'-hydroxypiperazine-1-carboximidamide
SMILESN/C(=N\O)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C23H40ClFN6O2/c24-18-11-17-21(27-12-28-22(17)30-5-7-31(8-6-30)23(26)29-33)20(25)19(18)16-10-14(32)9-13-3-1-2-4-15(13)16/h13-22,27-28,32-33H,1-12H2,(H2,26,29)
InChIKeyJLFMNFXMEGXJSS-UHFFFAOYSA-N
XLogP1.31
TPSA109.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.06
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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]-N'-hydroxypiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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]-N'-hydroxypiperazine-1-carboximidamide?
The IUPAC name of 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]-N'-hydroxypiperazine-1-carboximidamide (CID 140882601) is 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]-N'-hydroxypiperazine-1-carboximidamide.
What is the SMILES notation for 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]-N'-hydroxypiperazine-1-carboximidamide?
The canonical SMILES for 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]-N'-hydroxypiperazine-1-carboximidamide is N/C(=N\O)N1CCN(C2NCNC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1.
What is the InChIKey of 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]-N'-hydroxypiperazine-1-carboximidamide?
The InChIKey is JLFMNFXMEGXJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40ClFN6O2/c24-18-11-17-21(27-12-28-22(17)30-5-7-31(8-6-30)23(26)29-33)20(25)19(18)16-10-14(32)9-13-3-1-2-4-15(13)16/h13-22,27-28,32-33H,1-12H2,(H2,26,29).
What are the key properties of 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]-N'-hydroxypiperazine-1-carboximidamide?
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]-N'-hydroxypiperazine-1-carboximidamide has a molecular weight of 487.06 g/mol, XLogP of 1.31, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N'-hydroxypiperazine-1-carboximidamide is sourced from PubChem (CID 140882601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).