tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

C20H29ClN2O3 — CID 58494908

IUPACtert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCCCN1CCOc2c1cc1c(c2Cl)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29ClN2O3/c1-5-8-22-11-12-25-18-16(22)13-14-6-9-23(10-7-15(14)17(18)21)19(24)26-20(2,3)4/h13H,5-12H2,1-4H3
InChIKeySTJBTBLUHXFXLV-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 58494908) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
PubChem CID58494908
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Nametert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCCCN1CCOc2c1cc1c(c2Cl)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29ClN2O3/c1-5-8-22-11-12-25-18-16(22)13-14-6-9-23(10-7-15(14)17(18)21)19(24)26-20(2,3)4/h13H,5-12H2,1-4H3
InChIKeySTJBTBLUHXFXLV-UHFFFAOYSA-N
XLogP4.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-fluoropropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494863
tert-butyl 4-(2,2-difluorobutyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495212
tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495046
tert-butyl 5-bromo-4-(2,2,2-trifluoroethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666968
tert-butyl 4-benzyl-5-bromo-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494910
tert-butyl 4-(2,2,2-trifluoroethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70667135
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
tert-butyl 5-bromo-4-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495074
tert-butyl 4-[(2S)-2-ethoxy-3-hydroxypropyl]-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495285
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 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate
CID 58494763
tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 58495308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of 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) is tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is CCCN1CCOc2c1cc1c(c2Cl)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is STJBTBLUHXFXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-5-8-22-11-12-25-18-16(22)13-14-6-9-23(10-7-15(14)17(18)21)19(24)26-20(2,3)4/h13H,5-12H2,1-4H3.
What are the key properties of tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 380.92 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58494908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).