11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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

C38H33FN6O4 — CID 58744184

IUPAC11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CCC(NC(=O)Cc5c[nH]c6ccccc56)C4)c(F)cc3c1=O)Oc1ccccc1-2
InChIInChI=1S/C38H33FN6O4/c1-43(16-13-24-8-6-7-15-40-24)38(48)28-22-45-31-11-4-5-12-32(31)49-37-34(45)27(36(28)47)19-29(39)35(37)44-17-14-25(21-44)42-33(46)18-23-20-41-30-10-3-2-9-26(23)30/h2-12,15,19-20,22,25,41H,13-14,16-18,21H2,1H3,(H,42,46)
InChIKeyUUCIOZVWDLVPOD-UHFFFAOYSA-N
MW656.72 g/mol
LogP5.36
Rot. Bonds8

About 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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

11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 58744184) has the molecular formula C38H33FN6O4 and a molecular weight of 656.72 g/mol. Its IUPAC name is 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 Name11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 CID58744184
Molecular FormulaC38H33FN6O4
Molecular Weight656.72 g/mol
Exact Mass656.25
IUPAC Name11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CCC(NC(=O)Cc5c[nH]c6ccccc56)C4)c(F)cc3c1=O)Oc1ccccc1-2
InChIInChI=1S/C38H33FN6O4/c1-43(16-13-24-8-6-7-15-40-24)38(48)28-22-45-31-11-4-5-12-32(31)49-37-34(45)27(36(28)47)19-29(39)35(37)44-17-14-25(21-44)42-33(46)18-23-20-41-30-10-3-2-9-26(23)30/h2-12,15,19-20,22,25,41H,13-14,16-18,21H2,1H3,(H,42,46)
InChIKeyUUCIOZVWDLVPOD-UHFFFAOYSA-N
XLogP5.36
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 58744184) is 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 CN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CCC(NC(=O)Cc5c[nH]c6ccccc56)C4)c(F)cc3c1=O)Oc1ccccc1-2.
What is the InChIKey of 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 UUCIOZVWDLVPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN6O4/c1-43(16-13-24-8-6-7-15-40-24)38(48)28-22-45-31-11-4-5-12-32(31)49-37-34(45)27(36(28)47)19-29(39)35(37)44-17-14-25(21-44)42-33(46)18-23-20-41-30-10-3-2-9-26(23)30/h2-12,15,19-20,22,25,41H,13-14,16-18,21H2,1H3,(H,42,46).
What are the key properties of 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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?
11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 656.72 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-10-[3-[[2-(1H-indol-3-yl)acetyl]amino]pyrrolidin-1-yl]-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 58744184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).