(6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane

C18H23N5O — CID 125019193

IUPAC(6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane
SMILESCn1cncc1CN1CCOC[C@@H](Cc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C18H23N5O/c1-22-13-19-9-17(22)11-23-4-5-24-12-15(10-23)6-14-2-3-18-16(7-14)8-20-21-18/h2-3,7-9,13,15H,4-6,10-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyXUFMOEGKKWVCDQ-HNNXBMFYSA-N
MW325.42 g/mol
LogP1.99
Rot. Bonds4

About (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane

(6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane (PubChem CID 125019193) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane
PubChem CID125019193
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane
SMILESCn1cncc1CN1CCOC[C@@H](Cc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C18H23N5O/c1-22-13-19-9-17(22)11-23-4-5-24-12-15(10-23)6-14-2-3-18-16(7-14)8-20-21-18/h2-3,7-9,13,15H,4-6,10-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyXUFMOEGKKWVCDQ-HNNXBMFYSA-N
XLogP1.99
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane with MolForge

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Related Compounds

(6S)-6-(1H-indazol-5-ylmethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane
CID 124997654
(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 124953603
(6R)-4-(1H-imidazol-2-ylmethyl)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane
CID 125026089
(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane
CID 124938715
[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 124984174
N,N-dimethyl-5-[[4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]pyrazin-2-amine
CID 110272077
1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone
CID 125013888
4-[3-(1H-indazol-5-yl)propyl]morpholine
CID 170870011
(6R)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 125001970
4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 110111228
5-[[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159015
5-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159035

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane?
The IUPAC name of (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane (CID 125019193) is (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane?
The canonical SMILES for (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane is Cn1cncc1CN1CCOC[C@@H](Cc2ccc3[nH]ncc3c2)C1.
What is the InChIKey of (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane?
The InChIKey is XUFMOEGKKWVCDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-22-13-19-9-17(22)11-23-4-5-24-12-15(10-23)6-14-2-3-18-16(7-14)8-20-21-18/h2-3,7-9,13,15H,4-6,10-12H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane?
(6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane has a molecular weight of 325.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 125019193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).