bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate

C36H32Cl2N2O7 — CID 70374569

IUPACbis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate
SMILESO.O=C(OC12CN(Cc3ccccc3)CC(O1)c1cc(Cl)ccc12)C(=O)OC12CN(Cc3ccccc3)CC(O1)c1cc(Cl)ccc12
InChIInChI=1S/C36H30Cl2N2O6.H2O/c37-25-11-13-29-27(15-25)31-19-39(17-23-7-3-1-4-8-23)21-35(29,43-31)45-33(41)34(42)46-36-22-40(18-24-9-5-2-6-10-24)20-32(44-36)28-16-26(38)12-14-30(28)36;/h1-16,31-32H,17-22H2;1H2
InChIKeyKYNQDDXGTUSVNL-UHFFFAOYSA-N
MW675.57 g/mol
LogP5.44
Rot. Bonds6

About bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate

bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate (PubChem CID 70374569) has the molecular formula C36H32Cl2N2O7 and a molecular weight of 675.57 g/mol. Its IUPAC name is bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate.

Molecular Properties

Compound Namebis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate
PubChem CID70374569
Molecular FormulaC36H32Cl2N2O7
Molecular Weight675.57 g/mol
Exact Mass674.16
IUPAC Namebis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate
SMILESO.O=C(OC12CN(Cc3ccccc3)CC(O1)c1cc(Cl)ccc12)C(=O)OC12CN(Cc3ccccc3)CC(O1)c1cc(Cl)ccc12
InChIInChI=1S/C36H30Cl2N2O6.H2O/c37-25-11-13-29-27(15-25)31-19-39(17-23-7-3-1-4-8-23)21-35(29,43-31)45-33(41)34(42)46-36-22-40(18-24-9-5-2-6-10-24)20-32(44-36)28-16-26(38)12-14-30(28)36;/h1-16,31-32H,17-22H2;1H2
InChIKeyKYNQDDXGTUSVNL-UHFFFAOYSA-N
XLogP5.44
TPSA109.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate
CID 70374571
methyl 11-benzyl-1-(4-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890037
(1R,5S)-3-benzyl-8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-8-ol
CID 10969498
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
CID 57227424
methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890055
3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
CID 122034855
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
CID 66818981
1-benzyl-4-(4-chlorophenyl)piperidine-4-carbonyl chloride
CID 87592673
(2R,6S)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxamide
CID 86756068
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282

Frequently Asked Questions

What is the IUPAC name of bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate?
The IUPAC name of bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate (CID 70374569) is bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate.
What is the SMILES notation for bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate?
The canonical SMILES for bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate is O.O=C(OC12CN(Cc3ccccc3)CC(O1)c1cc(Cl)ccc12)C(=O)OC12CN(Cc3ccccc3)CC(O1)c1cc(Cl)ccc12.
What is the InChIKey of bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate?
The InChIKey is KYNQDDXGTUSVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N2O6.H2O/c37-25-11-13-29-27(15-25)31-19-39(17-23-7-3-1-4-8-23)21-35(29,43-31)45-33(41)34(42)46-36-22-40(18-24-9-5-2-6-10-24)20-32(44-36)28-16-26(38)12-14-30(28)36;/h1-16,31-32H,17-22H2;1H2.
What are the key properties of bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate?
bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate has a molecular weight of 675.57 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate is sourced from PubChem (CID 70374569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).