2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide

C43H54ClN5O4 — CID 67303659

IUPAC2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1C(=O)c1ccccc1.CC1(C)C(=O)N(C2C3CC4CC2CC(C(N)=O)(C4)C3)N1Cc1ccccc1Cl
InChIInChI=1S/C22H28ClN3O2.C21H26N2O2/c1-21(2)20(28)26(25(21)12-14-5-3-4-6-17(14)23)18-15-7-13-8-16(18)11-22(9-13,10-15)19(24)27;1-21(2)20(25)22(23(21)19(24)15-6-4-3-5-7-15)18-16-9-13-8-14(11-16)12-17(18)10-13/h3-6,13,15-16,18H,7-12H2,1-2H3,(H2,24,27);3-7,13-14,16-18H,8-12H2,1-2H3
InChIKeyJTAGZNAKIBSMHF-UHFFFAOYSA-N
MW740.39 g/mol
LogP6.85
Rot. Bonds6

About 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide

2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide (PubChem CID 67303659) has the molecular formula C43H54ClN5O4 and a molecular weight of 740.39 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide
PubChem CID67303659
Molecular FormulaC43H54ClN5O4
Molecular Weight740.39 g/mol
Exact Mass739.39
IUPAC Name2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1C(=O)c1ccccc1.CC1(C)C(=O)N(C2C3CC4CC2CC(C(N)=O)(C4)C3)N1Cc1ccccc1Cl
InChIInChI=1S/C22H28ClN3O2.C21H26N2O2/c1-21(2)20(28)26(25(21)12-14-5-3-4-6-17(14)23)18-15-7-13-8-16(18)11-22(9-13,10-15)19(24)27;1-21(2)20(25)22(23(21)19(24)15-6-4-3-5-7-15)18-16-9-13-8-14(11-16)12-17(18)10-13/h3-6,13,15-16,18H,7-12H2,1-2H3,(H2,24,27);3-7,13-14,16-18H,8-12H2,1-2H3
InChIKeyJTAGZNAKIBSMHF-UHFFFAOYSA-N
XLogP6.85
TPSA107.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.39
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide?
The IUPAC name of 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide (CID 67303659) is 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide.
What is the SMILES notation for 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide?
The canonical SMILES for 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1C(=O)c1ccccc1.CC1(C)C(=O)N(C2C3CC4CC2CC(C(N)=O)(C4)C3)N1Cc1ccccc1Cl.
What is the InChIKey of 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide?
The InChIKey is JTAGZNAKIBSMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2.C21H26N2O2/c1-21(2)20(28)26(25(21)12-14-5-3-4-6-17(14)23)18-15-7-13-8-16(18)11-22(9-13,10-15)19(24)27;1-21(2)20(25)22(23(21)19(24)15-6-4-3-5-7-15)18-16-9-13-8-14(11-16)12-17(18)10-13/h3-6,13,15-16,18H,7-12H2,1-2H3,(H2,24,27);3-7,13-14,16-18H,8-12H2,1-2H3.
What are the key properties of 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide?
2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide has a molecular weight of 740.39 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one;4-[2-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxamide is sourced from PubChem (CID 67303659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).