tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

C27H34N2O5 — CID 58495288

IUPACtert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCc1c2c(cc3c1N(CC1COc4ccccc4O1)CCO3)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H34N2O5/c1-18-21-10-12-28(26(30)34-27(2,3)4)11-9-19(21)15-24-25(18)29(13-14-31-24)16-20-17-32-22-7-5-6-8-23(22)33-20/h5-8,15,20H,9-14,16-17H2,1-4H3
InChIKeyHFFRQTJEYVLFQR-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 58495288) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
PubChem CID58495288
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Nametert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCc1c2c(cc3c1N(CC1COc4ccccc4O1)CCO3)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H34N2O5/c1-18-21-10-12-28(26(30)34-27(2,3)4)11-9-19(21)15-24-25(18)29(13-14-31-24)16-20-17-32-22-7-5-6-8-23(22)33-20/h5-8,15,20H,9-14,16-17H2,1-4H3
InChIKeyHFFRQTJEYVLFQR-UHFFFAOYSA-N
XLogP4.37
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-(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 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-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-[(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-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495276
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 5-bromo-4-(2,2-difluoro-3-methoxypropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70667158
tert-butyl 5-cyclopropyl-4-(2-hydroxy-3-methoxypropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 66982422
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-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 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (CID 58495288) is tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-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 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is Cc1c2c(cc3c1N(CC1COc4ccccc4O1)CCO3)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is HFFRQTJEYVLFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-18-21-10-12-28(26(30)34-27(2,3)4)11-9-19(21)15-24-25(18)29(13-14-31-24)16-20-17-32-22-7-5-6-8-23(22)33-20/h5-8,15,20H,9-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58495288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).