[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone

C24H25N5O4 — CID 124950243

IUPAC[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
SMILESCc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1
InChIInChI=1S/C24H25N5O4/c1-16-22(28-33-27-16)15-32-23-8-3-2-6-19(23)24(30)29-9-10-31-14-17(13-29)11-18-5-4-7-21-20(18)12-25-26-21/h2-8,12,17H,9-11,13-15H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyDAIVRWQSSSHOAN-KRWDZBQOSA-N
MW447.50 g/mol
LogP3.16
Rot. Bonds6

About [(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone

[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone (PubChem CID 124950243) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is [(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
PubChem CID124950243
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
SMILESCc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1
InChIInChI=1S/C24H25N5O4/c1-16-22(28-33-27-16)15-32-23-8-3-2-6-19(23)24(30)29-9-10-31-14-17(13-29)11-18-5-4-7-21-20(18)12-25-26-21/h2-8,12,17H,9-11,13-15H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyDAIVRWQSSSHOAN-KRWDZBQOSA-N
XLogP3.16
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone?
The IUPAC name of [(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone (CID 124950243) is [(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone?
The canonical SMILES for [(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone is Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1.
What is the InChIKey of [(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone?
The InChIKey is DAIVRWQSSSHOAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-16-22(28-33-27-16)15-32-23-8-3-2-6-19(23)24(30)29-9-10-31-14-17(13-29)11-18-5-4-7-21-20(18)12-25-26-21/h2-8,12,17H,9-11,13-15H2,1H3,(H,25,26)/t17-/m0/s1.
What are the key properties of [(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone?
[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone has a molecular weight of 447.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 124950243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).