but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide

C40H43FN6O4 — CID 142953695

About but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide

but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide (PubChem CID 142953695) has the molecular formula C40H43FN6O4 and a molecular weight of 690.82 g/mol. Its IUPAC name is but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide.

Molecular Properties

• Compound Name: but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
• PubChem CID: 142953695
• Molecular Formula: C40H43FN6O4
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.33
• IUPAC Name: but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
• SMILES: C=CCC.Cc1[nH]cc(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)N(C)CCc5ccccn5)cn5c4c3Oc3ccccc3-5)C2)c1C
• InChI: InChI=1S/C36H35FN6O4.C4H8/c1-21-22(2)39-18-23(21)16-31(44)40-25-12-15-42(19-25)33-28(37)17-26-32-35(33)47-30-10-5-4-9-29(30)43(32)20-27(34(26)45)36(46)41(3)14-11-24-8-6-7-13-38-24;1-3-4-2/h4-10,13,17-18,20,25,39H,11-12,14-16,19H2,1-3H3,(H,40,44);3H,1,4H2,2H3
• InChIKey: JGHMXUNAZDWCIN-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide?

The IUPAC name of but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide (CID 142953695) is but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide.

What is the SMILES notation for but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide?

The canonical SMILES for but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide is C=CCC.Cc1[nH]cc(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)N(C)CCc5ccccn5)cn5c4c3Oc3ccccc3-5)C2)c1C.

What is the InChIKey of but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide?

The InChIKey is JGHMXUNAZDWCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O4.C4H8/c1-21-22(2)39-18-23(21)16-31(44)40-25-12-15-42(19-25)33-28(37)17-26-32-35(33)47-30-10-5-4-9-29(30)43(32)20-27(34(26)45)36(46)41(3)14-11-24-8-6-7-13-38-24;1-3-4-2/h4-10,13,17-18,20,25,39H,11-12,14-16,19H2,1-3H3,(H,40,44);3H,1,4H2,2H3.

What are the key properties of but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide?

but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide has a molecular weight of 690.82 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-1-ene;10-[3-[[2-(4,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]pyrrolidin-1-yl]-11-fluoro-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide is sourced from PubChem (CID 142953695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).