1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C32H28BrNO2 — CID 174511733

IUPAC1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.COc1ccc(Br)c(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)c1
InChIInChI=1S/C26H21BrO2.C6H7N/c1-29-19-10-13-25(27)24(15-19)26(28)18-7-6-17-9-11-21-20-5-3-2-4-16(20)8-12-22(21)23(17)14-18;1-2-4-6-7-5-3-1/h2-5,9-15,18H,6-8H2,1H3;1-7H
InChIKeyPKLHJZOKUQNVNL-UHFFFAOYSA-N
MW538.49 g/mol
LogP5.86
Rot. Bonds3

About 1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 174511733) has the molecular formula C32H28BrNO2 and a molecular weight of 538.49 g/mol. Its IUPAC name is 1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID174511733
Molecular FormulaC32H28BrNO2
Molecular Weight538.49 g/mol
Exact Mass537.13
IUPAC Name1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.COc1ccc(Br)c(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)c1
InChIInChI=1S/C26H21BrO2.C6H7N/c1-29-19-10-13-25(27)24(15-19)26(28)18-7-6-17-9-11-21-20-5-3-2-4-16(20)8-12-22(21)23(17)14-18;1-2-4-6-7-5-3-1/h2-5,9-15,18H,6-8H2,1H3;1-7H
InChIKeyPKLHJZOKUQNVNL-UHFFFAOYSA-N
XLogP5.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525868
1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525764
1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175248021
1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone
CID 174511731
1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250910
(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511667
3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione
CID 174425558
[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone
CID 174511829
(2-bromo-5-methoxyphenyl)-(2-phenylcyclopropyl)methanone
CID 105134844
1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone
CID 174511852
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 174511533
(2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone
CID 105105211

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of 1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 174511733) is 1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for 1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for 1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is C1=CC=CNC=C1.COc1ccc(Br)c(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)c1.
What is the InChIKey of 1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is PKLHJZOKUQNVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrO2.C6H7N/c1-29-19-10-13-25(27)24(15-19)26(28)18-7-6-17-9-11-21-20-5-3-2-4-16(20)8-12-22(21)23(17)14-18;1-2-4-6-7-5-3-1/h2-5,9-15,18H,6-8H2,1H3;1-7H.
What are the key properties of 1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 538.49 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 174511733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).