11-fluoro-10-[3-[3-(1H-indol-3-yl)propanoylamino]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

C39H35FN6O4 — CID 58745069

IUPAC11-fluoro-10-[3-[3-(1H-indol-3-yl)propanoylamino]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)CCc5c[nH]c6ccccc56)C4)c(F)cc3c1=O)Oc1ccccc1-2
InChIInChI=1S/C39H35FN6O4/c1-44(18-15-25-8-6-7-17-41-25)39(49)29-23-46-32-11-4-5-12-33(32)50-38-35(46)28(37(29)48)20-30(40)36(38)45-19-16-26(22-45)43-34(47)14-13-24-21-42-31-10-3-2-9-27(24)31/h2-12,17,20-21,23,26,42H,13-16,18-19,22H2,1H3,(H,43,47)
InChIKeyCCXUNQBCYHDLOZ-UHFFFAOYSA-N
MW670.75 g/mol
LogP5.75
Rot. Bonds9

About 11-fluoro-10-[3-[3-(1H-indol-3-yl)propanoylamino]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-[3-(1H-indol-3-yl)propanoylamino]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 58745069) has the molecular formula C39H35FN6O4 and a molecular weight of 670.75 g/mol. Its IUPAC name is 11-fluoro-10-[3-[3-(1H-indol-3-yl)propanoylamino]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-[3-(1H-indol-3-yl)propanoylamino]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 CID58745069
Molecular FormulaC39H35FN6O4
Molecular Weight670.75 g/mol
Exact Mass670.27
IUPAC Name11-fluoro-10-[3-[3-(1H-indol-3-yl)propanoylamino]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)CCc5c[nH]c6ccccc56)C4)c(F)cc3c1=O)Oc1ccccc1-2
InChIInChI=1S/C39H35FN6O4/c1-44(18-15-25-8-6-7-17-41-25)39(49)29-23-46-32-11-4-5-12-33(32)50-38-35(46)28(37(29)48)20-30(40)36(38)45-19-16-26(22-45)43-34(47)14-13-24-21-42-31-10-3-2-9-27(24)31/h2-12,17,20-21,23,26,42H,13-16,18-19,22H2,1H3,(H,43,47)
InChIKeyCCXUNQBCYHDLOZ-UHFFFAOYSA-N
XLogP5.75
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-fluoro-10-[3-[3-(1H-indol-3-yl)propanoylamino]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-[3-(1H-indol-3-yl)propanoylamino]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-[3-(1H-indol-3-yl)propanoylamino]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 58745069) is 11-fluoro-10-[3-[3-(1H-indol-3-yl)propanoylamino]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-[3-(1H-indol-3-yl)propanoylamino]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-[3-(1H-indol-3-yl)propanoylamino]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)CCc5c[nH]c6ccccc56)C4)c(F)cc3c1=O)Oc1ccccc1-2.
What is the InChIKey of 11-fluoro-10-[3-[3-(1H-indol-3-yl)propanoylamino]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 CCXUNQBCYHDLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN6O4/c1-44(18-15-25-8-6-7-17-41-25)39(49)29-23-46-32-11-4-5-12-33(32)50-38-35(46)28(37(29)48)20-30(40)36(38)45-19-16-26(22-45)43-34(47)14-13-24-21-42-31-10-3-2-9-27(24)31/h2-12,17,20-21,23,26,42H,13-16,18-19,22H2,1H3,(H,43,47).
What are the key properties of 11-fluoro-10-[3-[3-(1H-indol-3-yl)propanoylamino]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-[3-(1H-indol-3-yl)propanoylamino]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 670.75 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-10-[3-[3-(1H-indol-3-yl)propanoylamino]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 58745069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).