tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate

C39H38FN5O5 — CID 10580374

About tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate

tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate (PubChem CID 10580374) has the molecular formula C39H38FN5O5 and a molecular weight of 675.76 g/mol. Its IUPAC name is tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate
• PubChem CID: 10580374
• Molecular Formula: C39H38FN5O5
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.29
• IUPAC Name: tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate
• SMILES: CC(C)N(C(=O)CN1C(=O)C(Cc2nn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(F)cc1
• InChI: InChI=1S/C39H38FN5O5/c1-25(2)43(28-21-19-26(40)20-22-28)35(46)24-42-33-17-11-12-18-34(33)44(27-13-7-6-8-14-27)37(48)30(36(42)47)23-31-29-15-9-10-16-32(29)45(41-31)38(49)50-39(3,4)5/h6-22,25,30H,23-24H2,1-5H3
• InChIKey: LRUHQEWWGMKNLP-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 105.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate (CID 10580374) is tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate is CC(C)N(C(=O)CN1C(=O)C(Cc2nn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(F)cc1.

What is the InChIKey of tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate?

The InChIKey is LRUHQEWWGMKNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN5O5/c1-25(2)43(28-21-19-26(40)20-22-28)35(46)24-42-33-17-11-12-18-34(33)44(27-13-7-6-8-14-27)37(48)30(36(42)47)23-31-29-15-9-10-16-32(29)45(41-31)38(49)50-39(3,4)5/h6-22,25,30H,23-24H2,1-5H3.

What are the key properties of tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate?

tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate has a molecular weight of 675.76 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]methyl]indazole-1-carboxylate is sourced from PubChem (CID 10580374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).