[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone

C26H31N3O4 — CID 150100022

IUPAC[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCOCC2)cc1
InChIInChI=1S/C26H31N3O4/c1-31-22-7-5-21(6-8-22)26(9-12-32-13-10-26)25(30)29-11-14-33-18-19(17-29)15-20-3-2-4-24-23(20)16-27-28-24/h2-8,16,19H,9-15,17-18H2,1H3,(H,27,28)
InChIKeyDVARPKLPZMHFHM-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.34
Rot. Bonds5

About [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone

[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone (PubChem CID 150100022) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
PubChem CID150100022
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCOCC2)cc1
InChIInChI=1S/C26H31N3O4/c1-31-22-7-5-21(6-8-22)26(9-12-32-13-10-26)25(30)29-11-14-33-18-19(17-29)15-20-3-2-4-24-23(20)16-27-28-24/h2-8,16,19H,9-15,17-18H2,1H3,(H,27,28)
InChIKeyDVARPKLPZMHFHM-UHFFFAOYSA-N
XLogP3.34
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The IUPAC name of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone (CID 150100022) is [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone.
What is the SMILES notation for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The canonical SMILES for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone is COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCOCC2)cc1.
What is the InChIKey of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The InChIKey is DVARPKLPZMHFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-31-22-7-5-21(6-8-22)26(9-12-32-13-10-26)25(30)29-11-14-33-18-19(17-29)15-20-3-2-4-24-23(20)16-27-28-24/h2-8,16,19H,9-15,17-18H2,1H3,(H,27,28).
What are the key properties of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone has a molecular weight of 449.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone is sourced from PubChem (CID 150100022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).