7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine

C27H24ClN7O — CID 69019011

IUPAC7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(Cl)cc(C)nc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)c1nn[nH]n1
InChIInChI=1S/C27H24ClN7O/c1-4-23-30-25-21(28)11-15(2)29-27(25)35(23)13-17-9-10-19-18(12-17)14-36-22-8-6-5-7-20(22)24(19)16(3)26-31-33-34-32-26/h5-12H,4,13-14H2,1-3H3,(H,31,32,33,34)/b24-16-
InChIKeyKRDRUAYANOZXFF-JLPGSUDCSA-N
MW497.99 g/mol
LogP5.39
Rot. Bonds4

About 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine

7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 69019011) has the molecular formula C27H24ClN7O and a molecular weight of 497.99 g/mol. Its IUPAC name is 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID69019011
Molecular FormulaC27H24ClN7O
Molecular Weight497.99 g/mol
Exact Mass497.17
IUPAC Name7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(Cl)cc(C)nc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)c1nn[nH]n1
InChIInChI=1S/C27H24ClN7O/c1-4-23-30-25-21(28)11-15(2)29-27(25)35(23)13-17-9-10-19-18(12-17)14-36-22-8-6-5-7-20(22)24(19)16(3)26-31-33-34-32-26/h5-12H,4,13-14H2,1-3H3,(H,31,32,33,34)/b24-16-
InChIKeyKRDRUAYANOZXFF-JLPGSUDCSA-N
XLogP5.39
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine with MolForge

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Related Compounds

7-chloro-2-ethyl-5-methyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine
CID 25003241
2-ethyl-7-methyl-3-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine
CID 69015723
(2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69019129
3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 69016129
2-cyclopropyl-7-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine
CID 67210983
3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one
CID 136652801
2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69018533
2-ethyl-7-methoxy-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 154480338
3-[1-[3-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 137019713
(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile
CID 69015049
5-chloro-2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22418052
(2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69017940

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine (CID 69019011) is 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine is CCc1nc2c(Cl)cc(C)nc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)c1nn[nH]n1.
What is the InChIKey of 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is KRDRUAYANOZXFF-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H24ClN7O/c1-4-23-30-25-21(28)11-15(2)29-27(25)35(23)13-17-9-10-19-18(12-17)14-36-22-8-6-5-7-20(22)24(19)16(3)26-31-33-34-32-26/h5-12H,4,13-14H2,1-3H3,(H,31,32,33,34)/b24-16-.
What are the key properties of 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine?
7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 497.99 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 69019011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).