1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one

C23H40ClFN6O — CID 140882649

IUPAC1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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(C4C(C)CCC5NNCC54)C(Cl)CC32)CC1
InChIInChI=1S/C23H40ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h13-17,19-23,26-29H,3-12H2,1-2H3
InChIKeyJXHCQKARIYHJDV-UHFFFAOYSA-N
MW471.07 g/mol
LogP1.11
Rot. Bonds3

About 1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 140882649) has the molecular formula C23H40ClFN6O and a molecular weight of 471.07 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID140882649
Molecular FormulaC23H40ClFN6O
Molecular Weight471.07 g/mol
Exact Mass470.29
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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(C4C(C)CCC5NNCC54)C(Cl)CC32)CC1
InChIInChI=1S/C23H40ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h13-17,19-23,26-29H,3-12H2,1-2H3
InChIKeyJXHCQKARIYHJDV-UHFFFAOYSA-N
XLogP1.11
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.07
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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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Related Compounds

1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-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 140882618
1-(4-cyclohexylpiperazin-1-yl)propan-1-one
CID 113073042
1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
CID 177209805
ethane;1-(4-methylpiperidin-1-yl)propan-1-one
CID 143648090
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
butan-2-one;1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 158896356
1-[4-(5,5-dimethylpyrrolidin-3-yl)piperazin-1-yl]propan-1-one
CID 115269171
4-fluoro-N-[3-[4-(2-fluoroacetyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380577
1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one
CID 131185931
2-piperazin-1-yl-1-(4-piperidin-4-ylpiperazin-1-yl)ethanone
CID 170084161
1-(4-cyclobutylpiperazin-1-yl)-2-(4-methoxy-1,2,4a,5,6,8,9,9a-octahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 67092534
1-(2-aminoacetyl)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile
CID 140882620

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 140882649) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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(C4C(C)CCC5NNCC54)C(Cl)CC32)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is JXHCQKARIYHJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h13-17,19-23,26-29H,3-12H2,1-2H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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 471.07 g/mol, XLogP of 1.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-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 140882649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).