2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C22H22N5O5- — CID 18326375

About 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 18326375) has the molecular formula C22H22N5O5- and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• PubChem CID: 18326375
• Molecular Formula: C22H22N5O5-
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.16
• IUPAC Name: 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• SMILES: CN1Cc2cc(C(=O)NC(CO)c3nc4ccccc4[nH]3)ccc2NC(CC(=O)[O-])C1=O
• InChI: InChI=1S/C22H23N5O5/c1-27-10-13-8-12(6-7-14(13)23-17(22(27)32)9-19(29)30)21(31)26-18(11-28)20-24-15-4-2-3-5-16(15)25-20/h2-8,17-18,23,28H,9-11H2,1H3,(H,24,25)(H,26,31)(H,29,30)/p-1
• InChIKey: IBHMUAYGLIYTFJ-UHFFFAOYSA-M
• XLogP: -0.08
• TPSA: 150.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The IUPAC name of 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 18326375) is 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

What is the SMILES notation for 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The canonical SMILES for 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is CN1Cc2cc(C(=O)NC(CO)c3nc4ccccc4[nH]3)ccc2NC(CC(=O)[O-])C1=O.

What is the InChIKey of 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The InChIKey is IBHMUAYGLIYTFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N5O5/c1-27-10-13-8-12(6-7-14(13)23-17(22(27)32)9-19(29)30)21(31)26-18(11-28)20-24-15-4-2-3-5-16(15)25-20/h2-8,17-18,23,28H,9-11H2,1H3,(H,24,25)(H,26,31)(H,29,30)/p-1.

What are the key properties of 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 436.45 g/mol, XLogP of -0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 18326375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).