N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide

C38H33FN8O4 — CID 58744200

IUPACN-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccccc12)NC1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn4c3c2Oc2ccccc2-4)C1
InChIInChI=1S/C38H33FN8O4/c39-28-19-26-33-36(34(28)46-13-10-24(21-46)43-32(48)18-23-20-42-29-7-2-1-6-25(23)29)51-31-9-4-3-8-30(31)47(33)22-27(35(26)49)37(50)44-14-16-45(17-15-44)38-40-11-5-12-41-38/h1-9,11-12,19-20,22,24,42H,10,13-18,21H2,(H,43,48)
InChIKeyCMSIJVYDBVRSAS-UHFFFAOYSA-N
MW684.73 g/mol
LogP4.41
Rot. Bonds6

About N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide

N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide (PubChem CID 58744200) has the molecular formula C38H33FN8O4 and a molecular weight of 684.73 g/mol. Its IUPAC name is N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide
PubChem CID58744200
Molecular FormulaC38H33FN8O4
Molecular Weight684.73 g/mol
Exact Mass684.26
IUPAC NameN-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccccc12)NC1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn4c3c2Oc2ccccc2-4)C1
InChIInChI=1S/C38H33FN8O4/c39-28-19-26-33-36(34(28)46-13-10-24(21-46)43-32(48)18-23-20-42-29-7-2-1-6-25(23)29)51-31-9-4-3-8-30(31)47(33)22-27(35(26)49)37(50)44-14-16-45(17-15-44)38-40-11-5-12-41-38/h1-9,11-12,19-20,22,24,42H,10,13-18,21H2,(H,43,48)
InChIKeyCMSIJVYDBVRSAS-UHFFFAOYSA-N
XLogP4.41
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.73
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide?
The IUPAC name of N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide (CID 58744200) is N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide?
The canonical SMILES for N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide is O=C(Cc1c[nH]c2ccccc12)NC1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn4c3c2Oc2ccccc2-4)C1.
What is the InChIKey of N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide?
The InChIKey is CMSIJVYDBVRSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN8O4/c39-28-19-26-33-36(34(28)46-13-10-24(21-46)43-32(48)18-23-20-42-29-7-2-1-6-25(23)29)51-31-9-4-3-8-30(31)47(33)22-27(35(26)49)37(50)44-14-16-45(17-15-44)38-40-11-5-12-41-38/h1-9,11-12,19-20,22,24,42H,10,13-18,21H2,(H,43,48).
What are the key properties of N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide?
N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 684.73 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 58744200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).