7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one

C17H16Cl2N4O2 — CID 170427732

IUPAC7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one
SMILESO=C1Cn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)CCN1CCO
InChIInChI=1S/C17H16Cl2N4O2/c18-12-2-1-11-15(10-7-20-21-8-10)13-3-4-22(5-6-24)14(25)9-23(13)17(11)16(12)19/h1-2,7-8,24H,3-6,9H2,(H,20,21)
InChIKeyAOYPZRSHOLOBEP-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.72
Rot. Bonds3

About 7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one

7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one (PubChem CID 170427732) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is 7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one.

Molecular Properties

Compound Name7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one
PubChem CID170427732
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one
SMILESO=C1Cn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)CCN1CCO
InChIInChI=1S/C17H16Cl2N4O2/c18-12-2-1-11-15(10-7-20-21-8-10)13-3-4-22(5-6-24)14(25)9-23(13)17(11)16(12)19/h1-2,7-8,24H,3-6,9H2,(H,20,21)
InChIKeyAOYPZRSHOLOBEP-UHFFFAOYSA-N
XLogP2.72
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one?
The IUPAC name of 7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one (CID 170427732) is 7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one.
What is the SMILES notation for 7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one?
The canonical SMILES for 7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one is O=C1Cn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)CCN1CCO.
What is the InChIKey of 7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one?
The InChIKey is AOYPZRSHOLOBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2/c18-12-2-1-11-15(10-7-20-21-8-10)13-3-4-22(5-6-24)14(25)9-23(13)17(11)16(12)19/h1-2,7-8,24H,3-6,9H2,(H,20,21).
What are the key properties of 7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one?
7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one has a molecular weight of 379.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-3-(2-hydroxyethyl)-11-(1H-pyrazol-4-yl)-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one is sourced from PubChem (CID 170427732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).