ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate

C26H25BrN4O4 — CID 155453099

About ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate

ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate (PubChem CID 155453099) has the molecular formula C26H25BrN4O4 and a molecular weight of 537.41 g/mol. Its IUPAC name is ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate
• PubChem CID: 155453099
• Molecular Formula: C26H25BrN4O4
• Molecular Weight: 537.41 g/mol
• Exact Mass: 536.11
• IUPAC Name: ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(OC(=O)CC[C@@H]2N=C(c3ccccn3)c3cc(Br)ccc3-n3c(C)cnc32)CC1
• InChI: InChI=1S/C26H25BrN4O4/c1-3-34-25(33)26(11-12-26)35-22(32)10-8-20-24-29-15-16(2)31(24)21-9-7-17(27)14-18(21)23(30-20)19-6-4-5-13-28-19/h4-7,9,13-15,20H,3,8,10-12H2,1-2H3/t20-/m0/s1
• InChIKey: LEWGPKMOUVBRSN-FQEVSTJZSA-N
• XLogP: 4.65
• TPSA: 95.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate (CID 155453099) is ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate is CCOC(=O)C1(OC(=O)CC[C@@H]2N=C(c3ccccn3)c3cc(Br)ccc3-n3c(C)cnc32)CC1.

What is the InChIKey of ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate?

The InChIKey is LEWGPKMOUVBRSN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25BrN4O4/c1-3-34-25(33)26(11-12-26)35-22(32)10-8-20-24-29-15-16(2)31(24)21-9-7-17(27)14-18(21)23(30-20)19-6-4-5-13-28-19/h4-7,9,13-15,20H,3,8,10-12H2,1-2H3/t20-/m0/s1.

What are the key properties of ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate?

ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate has a molecular weight of 537.41 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate is sourced from PubChem (CID 155453099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).