1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene

C36H33NO — CID 174546805

IUPAC1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene
SMILESC1=Cc2ccccc2CC=N1.COc1cccc(-c2cccc3c2=CCc2c4c(ccc2=3)=C(C)CCC4)c1
InChIInChI=1S/C26H24O.C10H9N/c1-17-6-3-10-22-20(17)12-13-26-23-11-5-9-21(24(23)14-15-25(22)26)18-7-4-8-19(16-18)27-2;1-2-4-10-6-8-11-7-5-9(10)3-1/h4-5,7-9,11-14,16H,3,6,10,15H2,1-2H3;1-5,7-8H,6H2
InChIKeyUMJVMFQEJQGZCR-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.78
Rot. Bonds2

About 1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene

1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene (PubChem CID 174546805) has the molecular formula C36H33NO and a molecular weight of 495.67 g/mol. Its IUPAC name is 1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene.

Molecular Properties

Compound Name1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene
PubChem CID174546805
Molecular FormulaC36H33NO
Molecular Weight495.67 g/mol
Exact Mass495.26
IUPAC Name1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene
SMILESC1=Cc2ccccc2CC=N1.COc1cccc(-c2cccc3c2=CCc2c4c(ccc2=3)=C(C)CCC4)c1
InChIInChI=1S/C26H24O.C10H9N/c1-17-6-3-10-22-20(17)12-13-26-23-11-5-9-21(24(23)14-15-25(22)26)18-7-4-8-19(16-18)27-2;1-2-4-10-6-8-11-7-5-9(10)3-1/h4-5,7-9,11-14,16H,3,6,10,15H2,1-2H3;1-5,7-8H,6H2
InChIKeyUMJVMFQEJQGZCR-UHFFFAOYSA-N
XLogP6.78
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene?
The IUPAC name of 1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene (CID 174546805) is 1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene.
What is the SMILES notation for 1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene?
The canonical SMILES for 1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene is C1=Cc2ccccc2CC=N1.COc1cccc(-c2cccc3c2=CCc2c4c(ccc2=3)=C(C)CCC4)c1.
What is the InChIKey of 1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene?
The InChIKey is UMJVMFQEJQGZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O.C10H9N/c1-17-6-3-10-22-20(17)12-13-26-23-11-5-9-21(24(23)14-15-25(22)26)18-7-4-8-19(16-18)27-2;1-2-4-10-6-8-11-7-5-9(10)3-1/h4-5,7-9,11-14,16H,3,6,10,15H2,1-2H3;1-5,7-8H,6H2.
What are the key properties of 1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene?
1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene has a molecular weight of 495.67 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-3-benzazepine;7-(3-methoxyphenyl)-1-methyl-2,3,4,5-tetrahydrochrysene is sourced from PubChem (CID 174546805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).