tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate

C28H28BrNO5 — CID 162413787

IUPACtert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
SMILESCOC(=O)[C@@](O)(c1ccc(Br)cc1)C1c2ccccc2-c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H28BrNO5/c1-27(2,3)35-26(32)30-17-18-9-5-6-10-21(18)22-11-7-8-12-23(22)24(30)28(33,25(31)34-4)19-13-15-20(29)16-14-19/h5-16,24,33H,17H2,1-4H3/t24?,28-/m1/s1
InChIKeyHIJIGVDBNPBWQA-ITCMONMYSA-N
MW538.44 g/mol
LogP5.97
Rot. Bonds3

About tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate

tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate (PubChem CID 162413787) has the molecular formula C28H28BrNO5 and a molecular weight of 538.44 g/mol. Its IUPAC name is tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
PubChem CID162413787
Molecular FormulaC28H28BrNO5
Molecular Weight538.44 g/mol
Exact Mass537.12
IUPAC Nametert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
SMILESCOC(=O)[C@@](O)(c1ccc(Br)cc1)C1c2ccccc2-c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H28BrNO5/c1-27(2,3)35-26(32)30-17-18-9-5-6-10-21(18)22-11-7-8-12-23(22)24(30)28(33,25(31)34-4)19-13-15-20(29)16-14-19/h5-16,24,33H,17H2,1-4H3/t24?,28-/m1/s1
InChIKeyHIJIGVDBNPBWQA-ITCMONMYSA-N
XLogP5.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate with MolForge

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Launch Full Analysis

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 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
tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
CID 142156479
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The IUPAC name of tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate (CID 162413787) is tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The canonical SMILES for tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate is COC(=O)[C@@](O)(c1ccc(Br)cc1)C1c2ccccc2-c2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The InChIKey is HIJIGVDBNPBWQA-ITCMONMYSA-N. The full InChI is InChI=1S/C28H28BrNO5/c1-27(2,3)35-26(32)30-17-18-9-5-6-10-21(18)22-11-7-8-12-23(22)24(30)28(33,25(31)34-4)19-13-15-20(29)16-14-19/h5-16,24,33H,17H2,1-4H3/t24?,28-/m1/s1.
What are the key properties of tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate has a molecular weight of 538.44 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate is sourced from PubChem (CID 162413787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).