tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate

C21H31ClN2O3 — CID 70667080

IUPACtert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
SMILESCOCCN1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C21H31ClN2O3/c1-21(2,3)27-20(25)24-10-7-15-14-16-6-5-9-23(12-13-26-4)19(16)18(22)17(15)8-11-24/h14H,5-13H2,1-4H3
InChIKeyZSNYAAQPNYGDOZ-UHFFFAOYSA-N
MW394.94 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 70667080) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
PubChem CID70667080
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Nametert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
SMILESCOCCN1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C21H31ClN2O3/c1-21(2,3)27-20(25)24-10-7-15-14-16-6-5-9-23(12-13-26-4)19(16)18(22)17(15)8-11-24/h14H,5-13H2,1-4H3
InChIKeyZSNYAAQPNYGDOZ-UHFFFAOYSA-N
XLogP4.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 71289679
tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 58495055
tert-butyl 11-ethyl-1-(2-hydroxybutyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 71202823
tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 58495308
tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494908
tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate
CID 122521703
tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate
CID 58495097
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 4-(3-methoxy-2,2-dimethylpropyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 126703619
tert-butyl 4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 170961392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate (CID 70667080) is tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate is COCCN1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is ZSNYAAQPNYGDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O3/c1-21(2,3)27-20(25)24-10-7-15-14-16-6-5-9-23(12-13-26-4)19(16)18(22)17(15)8-11-24/h14H,5-13H2,1-4H3.
What are the key properties of tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 394.94 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 70667080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).