tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate

C20H24ClNO3 — CID 10522627

IUPACtert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C20H24ClNO3/c1-20(2,3)25-19(24)22-10-6-7-13(12-21)18-15-9-5-4-8-14(15)17(23)11-16(18)22/h4-5,8-9,11,13,23H,6-7,10,12H2,1-3H3/t13-/m1/s1
InChIKeyAEWLHPHGBHJFFS-CYBMUJFWSA-N
MW361.87 g/mol
LogP5.40
Rot. Bonds1

About tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate

tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate (PubChem CID 10522627) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
PubChem CID10522627
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Nametert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C20H24ClNO3/c1-20(2,3)25-19(24)22-10-6-7-13(12-21)18-15-9-5-4-8-14(15)17(23)11-16(18)22/h4-5,8-9,11,13,23H,6-7,10,12H2,1-3H3/t13-/m1/s1
InChIKeyAEWLHPHGBHJFFS-CYBMUJFWSA-N
XLogP5.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 59365054
[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 118261483
tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate
CID 15344807
1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 154140456
tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 11146708
tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 101150033
3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide
CID 118254429

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate?
The IUPAC name of tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate (CID 10522627) is tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CCl)c2c1cc(O)c1ccccc21.
What is the InChIKey of tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate?
The InChIKey is AEWLHPHGBHJFFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-20(2,3)25-19(24)22-10-6-7-13(12-21)18-15-9-5-4-8-14(15)17(23)11-16(18)22/h4-5,8-9,11,13,23H,6-7,10,12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate?
tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 5.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate is sourced from PubChem (CID 10522627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).