6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine

C64H66N2O4 — CID 139041670

IUPAC6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine
SMILESCC[C@H](C)N1Cc2ccc(-c3ccc(OC)cc3)cc2-c2cc(-c3ccc(OC)cc3)ccc2C1.CC[C@H](C)N1Cc2ccc(-c3ccc(OC)cc3)cc2-c2cc(-c3ccc(OC)cc3)ccc2C1
InChIInChI=1S/2C32H33NO2/c2*1-5-22(2)33-20-27-8-6-25(23-10-14-29(34-3)15-11-23)18-31(27)32-19-26(7-9-28(32)21-33)24-12-16-30(35-4)17-13-24/h2*6-19,22H,5,20-21H2,1-4H3/t2*22-/m00/s1
InChIKeySNEWOWKCQJLZHC-DKHSGRLGSA-N
MW927.24 g/mol
LogP15.64
Rot. Bonds12

About 6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine

6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine (PubChem CID 139041670) has the molecular formula C64H66N2O4 and a molecular weight of 927.24 g/mol. Its IUPAC name is 6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine.

Molecular Properties

Compound Name6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine
PubChem CID139041670
Molecular FormulaC64H66N2O4
Molecular Weight927.24 g/mol
Exact Mass926.50
IUPAC Name6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine
SMILESCC[C@H](C)N1Cc2ccc(-c3ccc(OC)cc3)cc2-c2cc(-c3ccc(OC)cc3)ccc2C1.CC[C@H](C)N1Cc2ccc(-c3ccc(OC)cc3)cc2-c2cc(-c3ccc(OC)cc3)ccc2C1
InChIInChI=1S/2C32H33NO2/c2*1-5-22(2)33-20-27-8-6-25(23-10-14-29(34-3)15-11-23)18-31(27)32-19-26(7-9-28(32)21-33)24-12-16-30(35-4)17-13-24/h2*6-19,22H,5,20-21H2,1-4H3/t2*22-/m00/s1
InChIKeySNEWOWKCQJLZHC-DKHSGRLGSA-N
XLogP15.64
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.24
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine?
The IUPAC name of 6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine (CID 139041670) is 6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine.
What is the SMILES notation for 6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine?
The canonical SMILES for 6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine is CC[C@H](C)N1Cc2ccc(-c3ccc(OC)cc3)cc2-c2cc(-c3ccc(OC)cc3)ccc2C1.CC[C@H](C)N1Cc2ccc(-c3ccc(OC)cc3)cc2-c2cc(-c3ccc(OC)cc3)ccc2C1.
What is the InChIKey of 6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine?
The InChIKey is SNEWOWKCQJLZHC-DKHSGRLGSA-N. The full InChI is InChI=1S/2C32H33NO2/c2*1-5-22(2)33-20-27-8-6-25(23-10-14-29(34-3)15-11-23)18-31(27)32-19-26(7-9-28(32)21-33)24-12-16-30(35-4)17-13-24/h2*6-19,22H,5,20-21H2,1-4H3/t2*22-/m00/s1.
What are the key properties of 6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine?
6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine has a molecular weight of 927.24 g/mol, XLogP of 15.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine is sourced from PubChem (CID 139041670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).