methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

C31H31F3N6O6 — CID 175133945

About methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175133945) has the molecular formula C31H31F3N6O6 and a molecular weight of 640.62 g/mol. Its IUPAC name is methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175133945
• Molecular Formula: C31H31F3N6O6
• Molecular Weight: 640.62 g/mol
• Exact Mass: 640.23
• IUPAC Name: methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
• InChI: InChI=1S/C31H31F3N6O6/c1-39(2)27(41)9-5-4-7-22(37-31(44)45-3)29(42)36-23-8-6-12-40(30(23)43)16-26-35-24-14-20(33)15-25(28(24)38-26)46-17-18-10-11-19(32)13-21(18)34/h5-6,8-15,22H,4,7,16-17H2,1-3H3,(H,35,38)(H,36,42)(H,37,44)/b9-5+
• InChIKey: VAEKNESVMIBCDP-WEVVVXLNSA-N
• XLogP: 3.86
• TPSA: 147.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 175133945) is methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is VAEKNESVMIBCDP-WEVVVXLNSA-N. The full InChI is InChI=1S/C31H31F3N6O6/c1-39(2)27(41)9-5-4-7-22(37-31(44)45-3)29(42)36-23-8-6-12-40(30(23)43)16-26-35-24-14-20(33)15-25(28(24)38-26)46-17-18-10-11-19(32)13-21(18)34/h5-6,8-15,22H,4,7,16-17H2,1-3H3,(H,35,38)(H,36,42)(H,37,44)/b9-5+.

What are the key properties of methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 640.62 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175133945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).