tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

C21H30N2O4 — CID 58494664

IUPACtert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCC(C)C(=O)N1CCOc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C21H30N2O4/c1-14(2)19(24)23-10-11-26-18-13-16-7-9-22(20(25)27-21(3,4)5)8-6-15(16)12-17(18)23/h12-14H,6-11H2,1-5H3
InChIKeyBAOJZEPTHVPTLV-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.40
Rot. Bonds1

About tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 58494664) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
PubChem CID58494664
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCC(C)C(=O)N1CCOc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C21H30N2O4/c1-14(2)19(24)23-10-11-26-18-13-16-7-9-22(20(25)27-21(3,4)5)8-6-15(16)12-17(18)23/h12-14H,6-11H2,1-5H3
InChIKeyBAOJZEPTHVPTLV-UHFFFAOYSA-N
XLogP3.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(2-methylpropanoyl)-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-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495046
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
8-O-tert-butyl 4-O-[2-(4-fluorophenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate
CID 58494687
tert-butyl 4-(3-fluoropropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494863
8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate
CID 58495336
tert-butyl 2-methyl-4-propan-2-yl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 66982309
tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
CID 154336197
tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666985
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 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate
CID 91616173
tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 118491874
(Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid
CID 18008950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylpropanoyl)-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-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (CID 58494664) is tert-butyl 4-(2-methylpropanoyl)-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-methylpropanoyl)-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-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is CC(C)C(=O)N1CCOc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is BAOJZEPTHVPTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14(2)19(24)23-10-11-26-18-13-16-7-9-22(20(25)27-21(3,4)5)8-6-15(16)12-17(18)23/h12-14H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58494664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).