azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

C23H31FN4O — CID 45165322

IUPACazepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCc1cccc(F)c1)C2
InChIInChI=1S/C23H31FN4O/c1-2-28-21-11-10-19(25-16-17-8-7-9-18(24)14-17)15-20(21)22(26-28)23(29)27-12-5-3-4-6-13-27/h7-9,14,19,25H,2-6,10-13,15-16H2,1H3
InChIKeyOCYIARJNQUTHMF-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.71
Rot. Bonds5

About azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45165322) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID45165322
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Nameazepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCc1cccc(F)c1)C2
InChIInChI=1S/C23H31FN4O/c1-2-28-21-11-10-19(25-16-17-8-7-9-18(24)14-17)15-20(21)22(26-28)23(29)27-12-5-3-4-6-13-27/h7-9,14,19,25H,2-6,10-13,15-16H2,1H3
InChIKeyOCYIARJNQUTHMF-UHFFFAOYSA-N
XLogP3.71
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone with MolForge

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Related Compounds

[(5S)-1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26145167
[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45161243
[(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26134232
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162740
[5-[(3-fluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45163484
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
[1-ethyl-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45160528
[(5S)-1-ethyl-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26227307
[(5R)-1-ethyl-5-(2-piperidin-1-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 29124255
[1-ethyl-5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45163645
[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 26142283
[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45161612

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45165322) is azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCc1cccc(F)c1)C2.
What is the InChIKey of azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is OCYIARJNQUTHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-2-28-21-11-10-19(25-16-17-8-7-9-18(24)14-17)15-20(21)22(26-28)23(29)27-12-5-3-4-6-13-27/h7-9,14,19,25H,2-6,10-13,15-16H2,1H3.
What are the key properties of azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 398.53 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45165322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).