tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C29H38ClNO3S — CID 66706741

IUPACtert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(OCC4CCCCC4)cc3)c2CC1
InChIInChI=1S/C29H38ClNO3S/c1-29(2,3)34-28(32)31-17-15-23-11-14-26(30)27(25(23)16-18-31)35-20-22-9-12-24(13-10-22)33-19-21-7-5-4-6-8-21/h9-14,21H,4-8,15-20H2,1-3H3
InChIKeyAKNOWOCBZOAFDA-UHFFFAOYSA-N
MW516.15 g/mol
LogP7.93
Rot. Bonds6

About tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 66706741) has the molecular formula C29H38ClNO3S and a molecular weight of 516.15 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID66706741
Molecular FormulaC29H38ClNO3S
Molecular Weight516.15 g/mol
Exact Mass515.23
IUPAC Nametert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(OCC4CCCCC4)cc3)c2CC1
InChIInChI=1S/C29H38ClNO3S/c1-29(2,3)34-28(32)31-17-15-23-11-14-26(30)27(25(23)16-18-31)35-20-22-9-12-24(13-10-22)33-19-21-7-5-4-6-8-21/h9-14,21H,4-8,15-20H2,1-3H3
InChIKeyAKNOWOCBZOAFDA-UHFFFAOYSA-N
XLogP7.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.15
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 86629659
tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706905
tert-butyl 7-chloro-6-[[4-(pyridine-3-carbonyl)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707138
tert-butyl 7-cyano-6-[(4-fluorophenyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707065
tert-butyl 7-chloro-6-[[5-[2-(4-fluorophenyl)ethenyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706950
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67337338
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 66706741) is tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(OCC4CCCCC4)cc3)c2CC1.
What is the InChIKey of tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is AKNOWOCBZOAFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClNO3S/c1-29(2,3)34-28(32)31-17-15-23-11-14-26(30)27(25(23)16-18-31)35-20-22-9-12-24(13-10-22)33-19-21-7-5-4-6-8-21/h9-14,21H,4-8,15-20H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 516.15 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 66706741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).