2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide

C22H23N5O3 — CID 71754894

IUPAC2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide
SMILESCC(C)c1nc2cc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)ccc2n1C
InChIInChI=1S/C22H23N5O3/c1-12(2)20-24-16-10-13(8-9-18(16)27(20)3)23-19(28)11-17-22(30)25-15-7-5-4-6-14(15)21(29)26-17/h4-10,12,17H,11H2,1-3H3,(H,23,28)(H,25,30)(H,26,29)/t17-/m1/s1
InChIKeySXPOBZWNTZPLQI-QGZVFWFLSA-N
MW405.46 g/mol
LogP2.78
Rot. Bonds4

About 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide

2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide (PubChem CID 71754894) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide
PubChem CID71754894
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide
SMILESCC(C)c1nc2cc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)ccc2n1C
InChIInChI=1S/C22H23N5O3/c1-12(2)20-24-16-10-13(8-9-18(16)27(20)3)23-19(28)11-17-22(30)25-15-7-5-4-6-14(15)21(29)26-17/h4-10,12,17H,11H2,1-3H3,(H,23,28)(H,25,30)(H,26,29)/t17-/m1/s1
InChIKeySXPOBZWNTZPLQI-QGZVFWFLSA-N
XLogP2.78
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide?
The IUPAC name of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide (CID 71754894) is 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide?
The canonical SMILES for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide is CC(C)c1nc2cc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)ccc2n1C.
What is the InChIKey of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide?
The InChIKey is SXPOBZWNTZPLQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-12(2)20-24-16-10-13(8-9-18(16)27(20)3)23-19(28)11-17-22(30)25-15-7-5-4-6-14(15)21(29)26-17/h4-10,12,17H,11H2,1-3H3,(H,23,28)(H,25,30)(H,26,29)/t17-/m1/s1.
What are the key properties of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide?
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide has a molecular weight of 405.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide is sourced from PubChem (CID 71754894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).