1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide

C26H29N3O4S — CID 54068021

IUPAC1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide
SMILESCN1C(=O)[C@@H](NS(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H29N3O4S/c1-25(2)18-13-14-26(25,21(30)15-18)16-34(32,33)28-23-24(31)29(3)20-12-8-7-11-19(20)22(27-23)17-9-5-4-6-10-17/h4-12,18,23,28H,13-16H2,1-3H3/t18-,23-,26+/m1/s1
InChIKeyMEKRYXDNUSXSML-BYPCIHSKSA-N
MW479.60 g/mol
LogP3.14
Rot. Bonds5

About 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide

1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide (PubChem CID 54068021) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide
PubChem CID54068021
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide
SMILESCN1C(=O)[C@@H](NS(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H29N3O4S/c1-25(2)18-13-14-26(25,21(30)15-18)16-34(32,33)28-23-24(31)29(3)20-12-8-7-11-19(20)22(27-23)17-9-5-4-6-10-17/h4-12,18,23,28H,13-16H2,1-3H3/t18-,23-,26+/m1/s1
InChIKeyMEKRYXDNUSXSML-BYPCIHSKSA-N
XLogP3.14
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide?
The IUPAC name of 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide (CID 54068021) is 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide.
What is the SMILES notation for 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide?
The canonical SMILES for 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide is CN1C(=O)[C@@H](NS(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide?
The InChIKey is MEKRYXDNUSXSML-BYPCIHSKSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-25(2)18-13-14-26(25,21(30)15-18)16-34(32,33)28-23-24(31)29(3)20-12-8-7-11-19(20)22(27-23)17-9-5-4-6-10-17/h4-12,18,23,28H,13-16H2,1-3H3/t18-,23-,26+/m1/s1.
What are the key properties of 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide?
1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide has a molecular weight of 479.60 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide is sourced from PubChem (CID 54068021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).