4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one

C23H25ClN4O2 — CID 76900931

IUPAC4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one
SMILESO=C1CN(CCc2ccc(Cl)cn2)CCN1c1ccc2c3c(oc2c1)CCNCC3
InChIInChI=1S/C23H25ClN4O2/c24-16-1-2-17(26-14-16)7-10-27-11-12-28(23(29)15-27)18-3-4-19-20-5-8-25-9-6-21(20)30-22(19)13-18/h1-4,13-14,25H,5-12,15H2
InChIKeyAOONKMCJUMYBSL-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.06
Rot. Bonds4

About 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one

4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one (PubChem CID 76900931) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one
PubChem CID76900931
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one
SMILESO=C1CN(CCc2ccc(Cl)cn2)CCN1c1ccc2c3c(oc2c1)CCNCC3
InChIInChI=1S/C23H25ClN4O2/c24-16-1-2-17(26-14-16)7-10-27-11-12-28(23(29)15-27)18-3-4-19-20-5-8-25-9-6-21(20)30-22(19)13-18/h1-4,13-14,25H,5-12,15H2
InChIKeyAOONKMCJUMYBSL-UHFFFAOYSA-N
XLogP3.06
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one?
The IUPAC name of 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one (CID 76900931) is 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one.
What is the SMILES notation for 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one?
The canonical SMILES for 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one is O=C1CN(CCc2ccc(Cl)cn2)CCN1c1ccc2c3c(oc2c1)CCNCC3.
What is the InChIKey of 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one?
The InChIKey is AOONKMCJUMYBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c24-16-1-2-17(26-14-16)7-10-27-11-12-28(23(29)15-27)18-3-4-19-20-5-8-25-9-6-21(20)30-22(19)13-18/h1-4,13-14,25H,5-12,15H2.
What are the key properties of 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one?
4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one has a molecular weight of 424.93 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one is sourced from PubChem (CID 76900931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).