1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one

C24H22Cl2N6O2 — CID 174222988

IUPAC1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one
SMILESCC(Oc1ccc2[nH]nc(-c3ccc(N4CCNC(=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H22Cl2N6O2/c1-14(23-18(25)12-27-13-19(23)26)34-16-3-4-20-17(10-16)24(31-30-20)15-2-5-21(29-11-15)32-8-6-22(33)28-7-9-32/h2-5,10-14H,6-9H2,1H3,(H,28,33)(H,30,31)
InChIKeyVSJJHRSWWXPXBI-UHFFFAOYSA-N
MW497.39 g/mol
LogP4.79
Rot. Bonds5

About 1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one

1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one (PubChem CID 174222988) has the molecular formula C24H22Cl2N6O2 and a molecular weight of 497.39 g/mol. Its IUPAC name is 1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one
PubChem CID174222988
Molecular FormulaC24H22Cl2N6O2
Molecular Weight497.39 g/mol
Exact Mass496.12
IUPAC Name1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one
SMILESCC(Oc1ccc2[nH]nc(-c3ccc(N4CCNC(=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H22Cl2N6O2/c1-14(23-18(25)12-27-13-19(23)26)34-16-3-4-20-17(10-16)24(31-30-20)15-2-5-21(29-11-15)32-8-6-22(33)28-7-9-32/h2-5,10-14H,6-9H2,1H3,(H,28,33)(H,30,31)
InChIKeyVSJJHRSWWXPXBI-UHFFFAOYSA-N
XLogP4.79
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one (CID 174222988) is 1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one is CC(Oc1ccc2[nH]nc(-c3ccc(N4CCNC(=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one?
The InChIKey is VSJJHRSWWXPXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2/c1-14(23-18(25)12-27-13-19(23)26)34-16-3-4-20-17(10-16)24(31-30-20)15-2-5-21(29-11-15)32-8-6-22(33)28-7-9-32/h2-5,10-14H,6-9H2,1H3,(H,28,33)(H,30,31).
What are the key properties of 1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one?
1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one has a molecular weight of 497.39 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one is sourced from PubChem (CID 174222988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).