6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C24H20ClN3O3 — CID 55388971

IUPAC6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1cccn2c(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)c(-c3ccccc3)nc12
InChIInChI=1S/C24H20ClN3O3/c1-15-7-5-10-28-22(15)26-20(16-8-3-2-4-9-16)23(28)27-24(29)17-13-18(25)21-19(14-17)30-11-6-12-31-21/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,27,29)
InChIKeyUXZPXFJZBUQGBB-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.38
Rot. Bonds3

About 6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 55388971) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is 6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID55388971
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1cccn2c(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)c(-c3ccccc3)nc12
InChIInChI=1S/C24H20ClN3O3/c1-15-7-5-10-28-22(15)26-20(16-8-3-2-4-9-16)23(28)27-24(29)17-13-18(25)21-19(14-17)30-11-6-12-31-21/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,27,29)
InChIKeyUXZPXFJZBUQGBB-UHFFFAOYSA-N
XLogP5.38
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 55388971) is 6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is Cc1cccn2c(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)c(-c3ccccc3)nc12.
What is the InChIKey of 6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is UXZPXFJZBUQGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-15-7-5-10-28-22(15)26-20(16-8-3-2-4-9-16)23(28)27-24(29)17-13-18(25)21-19(14-17)30-11-6-12-31-21/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,27,29).
What are the key properties of 6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 433.90 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 55388971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).