methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate

C30H33ClFN5O6 — CID 146573747

About methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate

methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate (PubChem CID 146573747) has the molecular formula C30H33ClFN5O6 and a molecular weight of 614.07 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate
• PubChem CID: 146573747
• Molecular Formula: C30H33ClFN5O6
• Molecular Weight: 614.07 g/mol
• Exact Mass: 613.21
• IUPAC Name: methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)C(=O)/C(=C\N(C=O)CC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)c1cccc(F)c1Cl
• InChI: InChI=1S/C30H33ClFN5O6/c1-34(18-27(40)43-2)29(41)23(22-7-5-8-24(32)28(22)31)16-35(19-38)17-26(39)36-13-11-21(12-14-36)37-15-10-20-6-3-4-9-25(20)33-30(37)42/h3-9,16,19,21H,10-15,17-18H2,1-2H3,(H,33,42)/b23-16-
• InChIKey: XISYLFBDZHFHPK-KQWNVCNZSA-N
• XLogP: 2.99
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.07
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate (CID 146573747) is methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate is COC(=O)CN(C)C(=O)/C(=C\N(C=O)CC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)c1cccc(F)c1Cl.

What is the InChIKey of methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate?

The InChIKey is XISYLFBDZHFHPK-KQWNVCNZSA-N. The full InChI is InChI=1S/C30H33ClFN5O6/c1-34(18-27(40)43-2)29(41)23(22-7-5-8-24(32)28(22)31)16-35(19-38)17-26(39)36-13-11-21(12-14-36)37-15-10-20-6-3-4-9-25(20)33-30(37)42/h3-9,16,19,21H,10-15,17-18H2,1-2H3,(H,33,42)/b23-16-.

What are the key properties of methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate?

methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate has a molecular weight of 614.07 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(Z)-2-(2-chloro-3-fluorophenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]prop-2-enoyl]-methylamino]acetate is sourced from PubChem (CID 146573747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).