(2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide

C22H24ClFN4O3 — CID 129376861

About (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide

(2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide (PubChem CID 129376861) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide
• PubChem CID: 129376861
• Molecular Formula: C22H24ClFN4O3
• Molecular Weight: 446.91 g/mol
• Exact Mass: 446.15
• IUPAC Name: (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide
• SMILES: C[C@H](C(=O)Nc1ccc(Cl)cc1F)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C
• InChI: InChI=1S/C22H24ClFN4O3/c1-13-10-20(29)25-18-6-4-5-7-19(18)28(13)21(30)12-27(3)14(2)22(31)26-17-9-8-15(23)11-16(17)24/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,29)(H,26,31)/t13-,14-/m1/s1
• InChIKey: XZKZNCDDTGTCIB-ZIAGYGMSSA-N
• XLogP: 3.50
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.91
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?

The IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide (CID 129376861) is (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide.

What is the SMILES notation for (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?

The canonical SMILES for (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide is C[C@H](C(=O)Nc1ccc(Cl)cc1F)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C.

What is the InChIKey of (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?

The InChIKey is XZKZNCDDTGTCIB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c1-13-10-20(29)25-18-6-4-5-7-19(18)28(13)21(30)12-27(3)14(2)22(31)26-17-9-8-15(23)11-16(17)24/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,29)(H,26,31)/t13-,14-/m1/s1.

What are the key properties of (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?

(2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide has a molecular weight of 446.91 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 129376861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).