tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate

C28H29NO5 — CID 162413908

IUPACtert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
SMILESCOC(=O)C(O)(c1ccccc1)C1c2ccccc2-c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H29NO5/c1-27(2,3)34-26(31)29-18-19-12-8-9-15-21(19)22-16-10-11-17-23(22)24(29)28(32,25(30)33-4)20-13-6-5-7-14-20/h5-17,24,32H,18H2,1-4H3
InChIKeySWCYWZPHWAJFDI-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.21
Rot. Bonds3

About tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate

tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate (PubChem CID 162413908) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
PubChem CID162413908
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Nametert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
SMILESCOC(=O)C(O)(c1ccccc1)C1c2ccccc2-c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H29NO5/c1-27(2,3)34-26(31)29-18-19-12-8-9-15-21(19)22-16-10-11-17-23(22)24(29)28(32,25(30)33-4)20-13-6-5-7-14-20/h5-17,24,32H,18H2,1-4H3
InChIKeySWCYWZPHWAJFDI-UHFFFAOYSA-N
XLogP5.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate with MolForge

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Related Compounds

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 5-[(1R)-1-(3-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 162413788
tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 162413789
tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 54753766
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 163342132
methyl (2R)-2-hydroxy-2-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]-2-phenylacetate
CID 98455213
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
methyl (2S)-2-hydroxy-2-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]-2-phenylacetate
CID 98455215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The IUPAC name of tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate (CID 162413908) is tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The canonical SMILES for tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate is COC(=O)C(O)(c1ccccc1)C1c2ccccc2-c2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The InChIKey is SWCYWZPHWAJFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-27(2,3)34-26(31)29-18-19-12-8-9-15-21(19)22-16-10-11-17-23(22)24(29)28(32,25(30)33-4)20-13-6-5-7-14-20/h5-17,24,32H,18H2,1-4H3.
What are the key properties of tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-hydroxy-2-methoxy-2-oxo-1-phenylethyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate is sourced from PubChem (CID 162413908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).