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

C32H31NO5 — CID 162413789

IUPACtert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
SMILESCOC(=O)[C@@](O)(c1cccc2ccccc12)C1c2ccccc2-c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H31NO5/c1-31(2,3)38-30(35)33-20-22-13-6-7-15-23(22)25-17-9-10-18-26(25)28(33)32(36,29(34)37-4)27-19-11-14-21-12-5-8-16-24(21)27/h5-19,28,36H,20H2,1-4H3/t28?,32-/m1/s1
InChIKeyZRUVZKQXWYLDIG-VCHQGTEKSA-N
MW509.60 g/mol
LogP6.36
Rot. Bonds3

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

tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate (PubChem CID 162413789) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
PubChem CID162413789
Molecular FormulaC32H31NO5
Molecular Weight509.60 g/mol
Exact Mass509.22
IUPAC Nametert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
SMILESCOC(=O)[C@@](O)(c1cccc2ccccc12)C1c2ccccc2-c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H31NO5/c1-31(2,3)38-30(35)33-20-22-13-6-7-15-23(22)25-17-9-10-18-26(25)28(33)32(36,29(34)37-4)27-19-11-14-21-12-5-8-16-24(21)27/h5-19,28,36H,20H2,1-4H3/t28?,32-/m1/s1
InChIKeyZRUVZKQXWYLDIG-VCHQGTEKSA-N
XLogP6.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-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-(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-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 54753766
tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 102600196
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 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456260
tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456270
tert-butyl 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The IUPAC name of tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate (CID 162413789) is tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The canonical SMILES for tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate is COC(=O)[C@@](O)(c1cccc2ccccc12)C1c2ccccc2-c2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
The InChIKey is ZRUVZKQXWYLDIG-VCHQGTEKSA-N. The full InChI is InChI=1S/C32H31NO5/c1-31(2,3)38-30(35)33-20-22-13-6-7-15-23(22)25-17-9-10-18-26(25)28(33)32(36,29(34)37-4)27-19-11-14-21-12-5-8-16-24(21)27/h5-19,28,36H,20H2,1-4H3/t28?,32-/m1/s1.
What are the key properties of tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate?
tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 6.36, 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-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate is sourced from PubChem (CID 162413789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).