1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate

C22H20ClN3O2 — CID 154486086

IUPAC1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC1=C/N=C\C=CC=CC=CC=CC=CN1)N1Cc2cccc(Cl)c2C1
InChIInChI=1S/C22H20ClN3O2/c23-20-12-10-11-18-16-26(17-19(18)20)22(27)28-21-15-24-13-8-6-4-2-1-3-5-7-9-14-25-21/h1-15,25H,16-17H2/b3-1?,4-2?,7-5?,8-6?,14-9?,21-15?,24-13-
InChIKeyWYFFRWWENZEWEV-HURBJJLPSA-N
MW393.87 g/mol
LogP5.00
Rot. Bonds1

About 1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate

1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 154486086) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate
PubChem CID154486086
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC1=C/N=C\C=CC=CC=CC=CC=CN1)N1Cc2cccc(Cl)c2C1
InChIInChI=1S/C22H20ClN3O2/c23-20-12-10-11-18-16-26(17-19(18)20)22(27)28-21-15-24-13-8-6-4-2-1-3-5-7-9-14-25-21/h1-15,25H,16-17H2/b3-1?,4-2?,7-5?,8-6?,14-9?,21-15?,24-13-
InChIKeyWYFFRWWENZEWEV-HURBJJLPSA-N
XLogP5.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate (CID 154486086) is 1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate is O=C(OC1=C/N=C\C=CC=CC=CC=CC=CN1)N1Cc2cccc(Cl)c2C1.
What is the InChIKey of 1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is WYFFRWWENZEWEV-HURBJJLPSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-20-12-10-11-18-16-26(17-19(18)20)22(27)28-21-15-24-13-8-6-4-2-1-3-5-7-9-14-25-21/h1-15,25H,16-17H2/b3-1?,4-2?,7-5?,8-6?,14-9?,21-15?,24-13-.
What are the key properties of 1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate?
1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazacyclopentadeca-2,4,6,8,10,12,14-heptaen-2-yl 4-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 154486086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).