tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate

C37H40F3N5O8 — CID 146348283

About tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate

tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate (PubChem CID 146348283) has the molecular formula C37H40F3N5O8 and a molecular weight of 739.75 g/mol. Its IUPAC name is tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
• PubChem CID: 146348283
• Molecular Formula: C37H40F3N5O8
• Molecular Weight: 739.75 g/mol
• Exact Mass: 739.28
• IUPAC Name: tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
• SMILES: COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C37H40F3N5O8/c1-37(2,3)53-36(50)45-26(17-23-16-25(39)19-30(32(23)45)52-21-22-13-14-24(38)18-27(22)40)20-44-15-9-11-29(34(44)48)41-33(47)28(42-35(49)51-6)10-7-8-12-31(46)43(4)5/h8-9,11-19,28H,7,10,20-21H2,1-6H3,(H,41,47)(H,42,49)
• InChIKey: OQQUHKRLRXQTBH-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 150.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

The IUPAC name of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate (CID 146348283) is tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

The canonical SMILES for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate is COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

The InChIKey is OQQUHKRLRXQTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N5O8/c1-37(2,3)53-36(50)45-26(17-23-16-25(39)19-30(32(23)45)52-21-22-13-14-24(38)18-27(22)40)20-44-15-9-11-29(34(44)48)41-33(47)28(42-35(49)51-6)10-7-8-12-31(46)43(4)5/h8-9,11-19,28H,7,10,20-21H2,1-6H3,(H,41,47)(H,42,49).

What are the key properties of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate has a molecular weight of 739.75 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 146348283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).