10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide

C31H28FN5O4 — CID 58744247

IUPAC10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(N6CCC(N)C6)c(F)cc5c3=O)Oc3ccccc3-4)c2c1
InChIInChI=1S/C31H28FN5O4/c1-40-19-6-7-24-20(12-19)17(14-35-24)8-10-34-31(39)22-16-37-25-4-2-3-5-26(25)41-30-27(37)21(29(22)38)13-23(32)28(30)36-11-9-18(33)15-36/h2-7,12-14,16,18,35H,8-11,15,33H2,1H3,(H,34,39)
InChIKeyPUEYKUURARAVIN-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.24
Rot. Bonds6

About 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide

10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-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 58744247) has the molecular formula C31H28FN5O4 and a molecular weight of 553.59 g/mol. Its IUPAC name is 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-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 Name10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
PubChem CID58744247
Molecular FormulaC31H28FN5O4
Molecular Weight553.59 g/mol
Exact Mass553.21
IUPAC Name10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(N6CCC(N)C6)c(F)cc5c3=O)Oc3ccccc3-4)c2c1
InChIInChI=1S/C31H28FN5O4/c1-40-19-6-7-24-20(12-19)17(14-35-24)8-10-34-31(39)22-16-37-25-4-2-3-5-26(25)41-30-27(37)21(29(22)38)13-23(32)28(30)36-11-9-18(33)15-36/h2-7,12-14,16,18,35H,8-11,15,33H2,1H3,(H,34,39)
InChIKeyPUEYKUURARAVIN-UHFFFAOYSA-N
XLogP4.24
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-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 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-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 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide (CID 58744247) is 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-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 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-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 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide is COc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(N6CCC(N)C6)c(F)cc5c3=O)Oc3ccccc3-4)c2c1.
What is the InChIKey of 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-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 PUEYKUURARAVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O4/c1-40-19-6-7-24-20(12-19)17(14-35-24)8-10-34-31(39)22-16-37-25-4-2-3-5-26(25)41-30-27(37)21(29(22)38)13-23(32)28(30)36-11-9-18(33)15-36/h2-7,12-14,16,18,35H,8-11,15,33H2,1H3,(H,34,39).
What are the key properties of 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide?
10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-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 553.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-aminopyrrolidin-1-yl)-11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-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 58744247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).