9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine

C33H29N3O — CID 140683050

IUPAC9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
SMILESCC(C)(C)c1ccnc(-c2ccc3c(c2)N(c2cccc(-c4ccccn4)c2)c2ccccc2OC3)c1
InChIInChI=1S/C33H29N3O/c1-33(2,3)26-16-18-35-29(21-26)24-14-15-25-22-37-32-13-5-4-12-30(32)36(31(25)20-24)27-10-8-9-23(19-27)28-11-6-7-17-34-28/h4-21H,22H2,1-3H3
InChIKeyKJGKSRANLFHANY-UHFFFAOYSA-N
MW483.62 g/mol
LogP8.47
Rot. Bonds3

About 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine

9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine (PubChem CID 140683050) has the molecular formula C33H29N3O and a molecular weight of 483.62 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
PubChem CID140683050
Molecular FormulaC33H29N3O
Molecular Weight483.62 g/mol
Exact Mass483.23
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
SMILESCC(C)(C)c1ccnc(-c2ccc3c(c2)N(c2cccc(-c4ccccn4)c2)c2ccccc2OC3)c1
InChIInChI=1S/C33H29N3O/c1-33(2,3)26-16-18-35-29(21-26)24-14-15-25-22-37-32-13-5-4-12-30(32)36(31(25)20-24)27-10-8-9-23(19-27)28-11-6-7-17-34-28/h4-21H,22H2,1-3H3
InChIKeyKJGKSRANLFHANY-UHFFFAOYSA-N
XLogP8.47
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine with MolForge

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Related Compounds

9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
CID 140683604
11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine
CID 140683037
11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine
CID 140683150
tris(4-tert-butyl-2-(3-phenylphenyl)pyridine);iridium(3+)
CID 161156371
1-[18-(4-tert-butyl-2-pyridinyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-3-phenyl-2H-benzimidazole
CID 158512468
8,14-diphenyl-4,18-dipyridin-2-yl-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 156629748
4,4,5,5-tetramethyl-2-(3-pyridin-2-ylphenyl)-1,3,2-dioxazolidine
CID 157121642
2-(4-tert-butyl-2-pyridinyl)-6-(6-pyridin-2-yl-2-pyridinyl)pyridine
CID 15827510
10-[3-(4-carbazol-9-ylpyrazol-1-yl)phenyl]-2-pyridin-2-ylphenoxazine
CID 140731061
4-tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)phenyl]-6-phenylpyridine
CID 170196288
3-(9,9-dimethyl-10-phenylacridin-3-yl)-N-(4-phenylphenyl)-N-(4-pyridin-2-ylphenyl)aniline
CID 121259013
20-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-17-pyridin-2-yl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 163456260

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine (CID 140683050) is 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine is CC(C)(C)c1ccnc(-c2ccc3c(c2)N(c2cccc(-c4ccccn4)c2)c2ccccc2OC3)c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine?
The InChIKey is KJGKSRANLFHANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O/c1-33(2,3)26-16-18-35-29(21-26)24-14-15-25-22-37-32-13-5-4-12-30(32)36(31(25)20-24)27-10-8-9-23(19-27)28-11-6-7-17-34-28/h4-21H,22H2,1-3H3.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine?
9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine has a molecular weight of 483.62 g/mol, XLogP of 8.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine is sourced from PubChem (CID 140683050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).