9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine

C33H23N3O — CID 140683604

IUPAC9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
SMILESc1ccc(-c2cccc(N3c4cc(-c5cc6ccccc6cn5)ccc4COc4ccccc43)c2)nc1
InChIInChI=1S/C33H23N3O/c1-2-9-26-21-35-30(19-23(26)8-1)25-15-16-27-22-37-33-14-4-3-13-31(33)36(32(27)20-25)28-11-7-10-24(18-28)29-12-5-6-17-34-29/h1-21H,22H2
InChIKeyBVXLYHBVUKBPRG-UHFFFAOYSA-N
MW477.57 g/mol
LogP8.33
Rot. Bonds3

About 9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine

9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine (PubChem CID 140683604) has the molecular formula C33H23N3O and a molecular weight of 477.57 g/mol. Its IUPAC name is 9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
PubChem CID140683604
Molecular FormulaC33H23N3O
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Name9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
SMILESc1ccc(-c2cccc(N3c4cc(-c5cc6ccccc6cn5)ccc4COc4ccccc43)c2)nc1
InChIInChI=1S/C33H23N3O/c1-2-9-26-21-35-30(19-23(26)8-1)25-15-16-27-22-37-33-14-4-3-13-31(33)36(32(27)20-25)28-11-7-10-24(18-28)29-12-5-6-17-34-29/h1-21H,22H2
InChIKeyBVXLYHBVUKBPRG-UHFFFAOYSA-N
XLogP8.33
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
CID 140683050
3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 122427585
11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine
CID 140683150
10-[3-(4-carbazol-9-ylpyrazol-1-yl)phenyl]-2-pyridin-2-ylphenoxazine
CID 140731061
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
5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine
CID 163883087
5'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]
CID 157374360
10-[4-[4-(9H-acridin-10-yl)-2-(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]phenoxazine
CID 129291758
10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]
CID 138497381
4,4,5,5-tetramethyl-2-(3-pyridin-2-ylphenyl)-1,3,2-dioxazolidine
CID 157121642
4-phenyl-10'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-pyridin-2-ylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]
CID 138497375
3-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-5-isoquinolin-3-ylphenyl]isoquinoline;2-[3-[2,6-bis(3-phenylphenyl)-4-pyridinyl]-5-quinolin-2-ylphenyl]quinoline;3-[3-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 163983947

Frequently Asked Questions

What is the IUPAC name of 9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine?
The IUPAC name of 9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine (CID 140683604) is 9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine.
What is the SMILES notation for 9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine?
The canonical SMILES for 9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine is c1ccc(-c2cccc(N3c4cc(-c5cc6ccccc6cn5)ccc4COc4ccccc43)c2)nc1.
What is the InChIKey of 9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine?
The InChIKey is BVXLYHBVUKBPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O/c1-2-9-26-21-35-30(19-23(26)8-1)25-15-16-27-22-37-33-14-4-3-13-31(33)36(32(27)20-25)28-11-7-10-24(18-28)29-12-5-6-17-34-29/h1-21H,22H2.
What are the key properties of 9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine?
9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine has a molecular weight of 477.57 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine is sourced from PubChem (CID 140683604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).