tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate

C25H25NO2 — CID 54753766

IUPACtert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2-c2ccccc2C1c1ccccc1
InChIInChI=1S/C25H25NO2/c1-25(2,3)28-24(27)26-17-19-13-7-8-14-20(19)21-15-9-10-16-22(21)23(26)18-11-5-4-6-12-18/h4-16,23H,17H2,1-3H3
InChIKeyDMMPPPPZLBXRHB-UHFFFAOYSA-N
MW371.48 g/mol
LogP6.19
Rot. Bonds1

About tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate

tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate (PubChem CID 54753766) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
PubChem CID54753766
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Nametert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2-c2ccccc2C1c1ccccc1
InChIInChI=1S/C25H25NO2/c1-25(2,3)28-24(27)26-17-19-13-7-8-14-20(19)21-15-9-10-16-22(21)23(26)18-11-5-4-6-12-18/h4-16,23H,17H2,1-3H3
InChIKeyDMMPPPPZLBXRHB-UHFFFAOYSA-N
XLogP6.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 162413908
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 162413787
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 162413789
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 163342132
tert-butyl 5-[(1R)-1-(3-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 162413788
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The IUPAC name of tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate (CID 54753766) is tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The canonical SMILES for tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2-c2ccccc2C1c1ccccc1.
What is the InChIKey of tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The InChIKey is DMMPPPPZLBXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-25(2,3)28-24(27)26-17-19-13-7-8-14-20(19)21-15-9-10-16-22(21)23(26)18-11-5-4-6-12-18/h4-16,23H,17H2,1-3H3.
What are the key properties of tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate is sourced from PubChem (CID 54753766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).