3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine

C24H23ClN4 — CID 69016129

IUPAC3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
SMILESCCc1nc2c(Cl)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2
InChIInChI=1S/C24H23ClN4/c1-3-22-28-23-19(25)12-15(2)26-24(23)29(22)14-16-8-11-21-18(13-16)10-9-17-6-4-5-7-20(17)27-21/h4-8,11-13,27H,3,9-10,14H2,1-2H3
InChIKeyZUHGCEKUPDIUFV-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.85
Rot. Bonds3

About 3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine

3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine (PubChem CID 69016129) has the molecular formula C24H23ClN4 and a molecular weight of 402.93 g/mol. Its IUPAC name is 3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine.

Molecular Properties

Compound Name3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
PubChem CID69016129
Molecular FormulaC24H23ClN4
Molecular Weight402.93 g/mol
Exact Mass402.16
IUPAC Name3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
SMILESCCc1nc2c(Cl)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2
InChIInChI=1S/C24H23ClN4/c1-3-22-28-23-19(25)12-15(2)26-24(23)29(22)14-16-8-11-21-18(13-16)10-9-17-6-4-5-7-20(17)27-21/h4-8,11-13,27H,3,9-10,14H2,1-2H3
InChIKeyZUHGCEKUPDIUFV-UHFFFAOYSA-N
XLogP5.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine?
The IUPAC name of 3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine (CID 69016129) is 3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine.
What is the SMILES notation for 3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine?
The canonical SMILES for 3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine is CCc1nc2c(Cl)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2.
What is the InChIKey of 3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine?
The InChIKey is ZUHGCEKUPDIUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4/c1-3-22-28-23-19(25)12-15(2)26-24(23)29(22)14-16-8-11-21-18(13-16)10-9-17-6-4-5-7-20(17)27-21/h4-8,11-13,27H,3,9-10,14H2,1-2H3.
What are the key properties of 3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine?
3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine has a molecular weight of 402.93 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine is sourced from PubChem (CID 69016129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).