tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane

C39H48ClN5O6 — CID 160918751

IUPACtert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N1CCOc2cnc(Cl)cc21.CC(C)(C)OC(=O)N1CCOc2cnc(N=C(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C25H25N3O3.C12H15ClN2O3.2CH4/c1-25(2,3)31-24(29)28-14-15-30-21-17-26-22(16-20(21)28)27-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-12(2,3)18-11(16)15-4-5-17-9-7-14-10(13)6-8(9)15;;/h4-13,16-17H,14-15H2,1-3H3;6-7H,4-5H2,1-3H3;2*1H4
InChIKeySRTFIFAVCLYOEA-UHFFFAOYSA-N
MW718.30 g/mol
LogP9.53
Rot. Bonds3

About tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane

tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane (PubChem CID 160918751) has the molecular formula C39H48ClN5O6 and a molecular weight of 718.30 g/mol. Its IUPAC name is tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane
PubChem CID160918751
Molecular FormulaC39H48ClN5O6
Molecular Weight718.30 g/mol
Exact Mass717.33
IUPAC Nametert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N1CCOc2cnc(Cl)cc21.CC(C)(C)OC(=O)N1CCOc2cnc(N=C(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C25H25N3O3.C12H15ClN2O3.2CH4/c1-25(2,3)31-24(29)28-14-15-30-21-17-26-22(16-20(21)28)27-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-12(2,3)18-11(16)15-4-5-17-9-7-14-10(13)6-8(9)15;;/h4-13,16-17H,14-15H2,1-3H3;6-7H,4-5H2,1-3H3;2*1H4
InChIKeySRTFIFAVCLYOEA-UHFFFAOYSA-N
XLogP9.53
TPSA115.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.30
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane with MolForge

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Related Compounds

tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 59261166
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261296
tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59174329
(Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid
CID 18008950
tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 176901344
tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261180
tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 46737977
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane?
The IUPAC name of tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane (CID 160918751) is tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane is C.C.CC(C)(C)OC(=O)N1CCOc2cnc(Cl)cc21.CC(C)(C)OC(=O)N1CCOc2cnc(N=C(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane?
The InChIKey is SRTFIFAVCLYOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3.C12H15ClN2O3.2CH4/c1-25(2,3)31-24(29)28-14-15-30-21-17-26-22(16-20(21)28)27-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-12(2,3)18-11(16)15-4-5-17-9-7-14-10(13)6-8(9)15;;/h4-13,16-17H,14-15H2,1-3H3;6-7H,4-5H2,1-3H3;2*1H4.
What are the key properties of tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane?
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane has a molecular weight of 718.30 g/mol, XLogP of 9.53, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane is sourced from PubChem (CID 160918751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).