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

C28H25N7O — CID 67210983

IUPAC2-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
SMILESC/C(=C1\c2ccccc2COc2cc(Cn3c(C4CC4)nc4c(C)ccnc43)ccc21)c1nn[nH]n1
InChIInChI=1S/C28H25N7O/c1-16-11-12-29-28-25(16)30-27(19-8-9-19)35(28)14-18-7-10-22-23(13-18)36-15-20-5-3-4-6-21(20)24(22)17(2)26-31-33-34-32-26/h3-7,10-13,19H,8-9,14-15H2,1-2H3,(H,31,32,33,34)/b24-17-
InChIKeySSSYJRCSSJTOJE-ULJHMMPZSA-N
MW475.56 g/mol
LogP5.05
Rot. Bonds4

About 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

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 (PubChem CID 67210983) has the molecular formula C28H25N7O and a molecular weight of 475.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID67210983
Molecular FormulaC28H25N7O
Molecular Weight475.56 g/mol
Exact Mass475.21
IUPAC Name2-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
SMILESC/C(=C1\c2ccccc2COc2cc(Cn3c(C4CC4)nc4c(C)ccnc43)ccc21)c1nn[nH]n1
InChIInChI=1S/C28H25N7O/c1-16-11-12-29-28-25(16)30-27(19-8-9-19)35(28)14-18-7-10-22-23(13-18)36-15-20-5-3-4-6-21(20)24(22)17(2)26-31-33-34-32-26/h3-7,10-13,19H,8-9,14-15H2,1-2H3,(H,31,32,33,34)/b24-17-
InChIKeySSSYJRCSSJTOJE-ULJHMMPZSA-N
XLogP5.05
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
(2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69016637
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
3-[1-[6-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136649602
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
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
(2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 86721372
(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile
CID 69015049
(2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102096135
1-[[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]benzimidazole
CID 67211130
2-cyclopropyl-5-methoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 172728002
(2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69019129

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C1\c2ccccc2COc2cc(Cn3c(C4CC4)nc4c(C)ccnc43)ccc21)c1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is SSSYJRCSSJTOJE-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H25N7O/c1-16-11-12-29-28-25(16)30-27(19-8-9-19)35(28)14-18-7-10-22-23(13-18)36-15-20-5-3-4-6-21(20)24(22)17(2)26-31-33-34-32-26/h3-7,10-13,19H,8-9,14-15H2,1-2H3,(H,31,32,33,34)/b24-17-.
What are the key properties of 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?
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 has a molecular weight of 475.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67210983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).