[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone

C15H16F3N3O2 — CID 131963462

IUPAC[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)14(23)6-3-8-21(9-7-14)13(22)12-10-4-1-2-5-11(10)19-20-12/h1-2,4-5,23H,3,6-9H2,(H,19,20)
InChIKeyBCFCMOFNFNMFKV-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.48
Rot. Bonds1

About [4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone

[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone (PubChem CID 131963462) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is [4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone
PubChem CID131963462
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)14(23)6-3-8-21(9-7-14)13(22)12-10-4-1-2-5-11(10)19-20-12/h1-2,4-5,23H,3,6-9H2,(H,19,20)
InChIKeyBCFCMOFNFNMFKV-UHFFFAOYSA-N
XLogP2.48
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
1-(azepan-1-yl)-2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]ethanone
CID 17407477
1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90772263
1H-indazol-3-yl-(4-phenylpiperidin-1-yl)methanone
CID 143724811
(4-cyclopropyl-1,4-diazepan-1-yl)-(1H-indazol-3-yl)methanone
CID 49077810
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065
2-(1H-indazole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 45232149
[(4R)-4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]-(1H-indazol-3-yl)methanone
CID 124999055
N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124943440
1H-indazol-3-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 47834502
tert-butyl 4-(1H-indazole-3-carbonyl)piperazine-1-carboxylate
CID 31517577
N-[(4R,5S)-5-hydroxy-9-(1H-indazole-3-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137335512

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone (CID 131963462) is [4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone is O=C(c1n[nH]c2ccccc12)N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of [4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is BCFCMOFNFNMFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)14(23)6-3-8-21(9-7-14)13(22)12-10-4-1-2-5-11(10)19-20-12/h1-2,4-5,23H,3,6-9H2,(H,19,20).
What are the key properties of [4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone?
[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 327.31 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 131963462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).