1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C32H28BrNO — CID 175250927

IUPAC1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.Cc1ccc(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)c(Br)c1
InChIInChI=1S/C26H21BrO.C6H7N/c1-16-6-11-23(25(27)14-16)26(28)19-8-7-18-10-12-21-20-5-3-2-4-17(20)9-13-22(21)24(18)15-19;1-2-4-6-7-5-3-1/h2-6,10-15,19H,7-9H2,1H3;1-7H
InChIKeyRVFSVRJOBONYCA-UHFFFAOYSA-N
MW522.49 g/mol
LogP6.16
Rot. Bonds2

About 1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 175250927) has the molecular formula C32H28BrNO and a molecular weight of 522.49 g/mol. Its IUPAC name is 1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID175250927
Molecular FormulaC32H28BrNO
Molecular Weight522.49 g/mol
Exact Mass521.14
IUPAC Name1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.Cc1ccc(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)c(Br)c1
InChIInChI=1S/C26H21BrO.C6H7N/c1-16-6-11-23(25(27)14-16)26(28)19-8-7-18-10-12-21-20-5-3-2-4-17(20)9-13-22(21)24(18)15-19;1-2-4-6-7-5-3-1/h2-6,10-15,19H,7-9H2,1H3;1-7H
InChIKeyRVFSVRJOBONYCA-UHFFFAOYSA-N
XLogP6.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511733
1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525764
1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525730
1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175248021
1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511581
1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525826
1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250893
phenyl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511724
1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250910
(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525868
(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511667
1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone
CID 174511889

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of 1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 175250927) is 1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for 1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for 1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is C1=CC=CNC=C1.Cc1ccc(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)c(Br)c1.
What is the InChIKey of 1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is RVFSVRJOBONYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrO.C6H7N/c1-16-6-11-23(25(27)14-16)26(28)19-8-7-18-10-12-21-20-5-3-2-4-17(20)9-13-22(21)24(18)15-19;1-2-4-6-7-5-3-1/h2-6,10-15,19H,7-9H2,1H3;1-7H.
What are the key properties of 1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 522.49 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 175250927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).