bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate

C38H38Cl2N2O11 — CID 70374571

IUPACbis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate
SMILESClc1ccc2c(c1)C1CN(Cc3ccccc3)CC2O1.Clc1ccc2c(c1)C1CN(Cc3ccccc3)CC2O1.O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C17H16ClNO.2C2H2O4.H2O/c2*18-13-6-7-14-15(8-13)17-11-19(10-16(14)20-17)9-12-4-2-1-3-5-12;2*3-1(4)2(5)6;/h2*1-8,16-17H,9-11H2;2*(H,3,4)(H,5,6);1H2
InChIKeyNGYSSAWZFNYEPD-UHFFFAOYSA-N
MW769.63 g/mol
LogP5.42
Rot. Bonds4

About bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate

bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate (PubChem CID 70374571) has the molecular formula C38H38Cl2N2O11 and a molecular weight of 769.63 g/mol. Its IUPAC name is bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate.

Molecular Properties

Compound Namebis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate
PubChem CID70374571
Molecular FormulaC38H38Cl2N2O11
Molecular Weight769.63 g/mol
Exact Mass768.19
IUPAC Namebis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate
SMILESClc1ccc2c(c1)C1CN(Cc3ccccc3)CC2O1.Clc1ccc2c(c1)C1CN(Cc3ccccc3)CC2O1.O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C17H16ClNO.2C2H2O4.H2O/c2*18-13-6-7-14-15(8-13)17-11-19(10-16(14)20-17)9-12-4-2-1-3-5-12;2*3-1(4)2(5)6;/h2*1-8,16-17H,9-11H2;2*(H,3,4)(H,5,6);1H2
InChIKeyNGYSSAWZFNYEPD-UHFFFAOYSA-N
XLogP5.42
TPSA205.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.63
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
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
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
CID 2873915
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol
CID 19694418
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
CID 66818981
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 131651326

Frequently Asked Questions

What is the IUPAC name of bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate?
The IUPAC name of 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) is bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate.
What is the SMILES notation for bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate?
The canonical SMILES for bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate is Clc1ccc2c(c1)C1CN(Cc3ccccc3)CC2O1.Clc1ccc2c(c1)C1CN(Cc3ccccc3)CC2O1.O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate?
The InChIKey is NGYSSAWZFNYEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16ClNO.2C2H2O4.H2O/c2*18-13-6-7-14-15(8-13)17-11-19(10-16(14)20-17)9-12-4-2-1-3-5-12;2*3-1(4)2(5)6;/h2*1-8,16-17H,9-11H2;2*(H,3,4)(H,5,6);1H2.
What are the key properties of bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate?
bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate has a molecular weight of 769.63 g/mol, XLogP of 5.42, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate is sourced from PubChem (CID 70374571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).