N-[1-[11-fluoro-14-oxo-15-(4-pyrrolidin-1-ylpiperidine-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

C39H39FN6O4 — CID 58744168

IUPACN-[1-[11-fluoro-14-oxo-15-(4-pyrrolidin-1-ylpiperidine-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)N4CCC(N5CCCC5)CC4)cn4c3c2Oc2ccccc2-4)C1
InChIInChI=1S/C39H39FN6O4/c40-30-20-28-35-38(36(30)45-16-11-25(22-45)42-34(47)19-24-21-41-31-8-2-1-7-27(24)31)50-33-10-4-3-9-32(33)46(35)23-29(37(28)48)39(49)44-17-12-26(13-18-44)43-14-5-6-15-43/h1-4,7-10,20-21,23,25-26,41H,5-6,11-19,22H2,(H,42,47)
InChIKeyPZOMTUURVVZOSJ-UHFFFAOYSA-N
MW674.78 g/mol
LogP5.35
Rot. Bonds6

About N-[1-[11-fluoro-14-oxo-15-(4-pyrrolidin-1-ylpiperidine-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-pyrrolidin-1-ylpiperidine-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 58744168) has the molecular formula C39H39FN6O4 and a molecular weight of 674.78 g/mol. Its IUPAC name is N-[1-[11-fluoro-14-oxo-15-(4-pyrrolidin-1-ylpiperidine-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-pyrrolidin-1-ylpiperidine-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 CID58744168
Molecular FormulaC39H39FN6O4
Molecular Weight674.78 g/mol
Exact Mass674.30
IUPAC NameN-[1-[11-fluoro-14-oxo-15-(4-pyrrolidin-1-ylpiperidine-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)N4CCC(N5CCCC5)CC4)cn4c3c2Oc2ccccc2-4)C1
InChIInChI=1S/C39H39FN6O4/c40-30-20-28-35-38(36(30)45-16-11-25(22-45)42-34(47)19-24-21-41-31-8-2-1-7-27(24)31)50-33-10-4-3-9-32(33)46(35)23-29(37(28)48)39(49)44-17-12-26(13-18-44)43-14-5-6-15-43/h1-4,7-10,20-21,23,25-26,41H,5-6,11-19,22H2,(H,42,47)
InChIKeyPZOMTUURVVZOSJ-UHFFFAOYSA-N
XLogP5.35
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[11-fluoro-14-oxo-15-(4-pyrrolidin-1-ylpiperidine-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-pyrrolidin-1-ylpiperidine-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-pyrrolidin-1-ylpiperidine-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 58744168) is N-[1-[11-fluoro-14-oxo-15-(4-pyrrolidin-1-ylpiperidine-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-pyrrolidin-1-ylpiperidine-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-pyrrolidin-1-ylpiperidine-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)N4CCC(N5CCCC5)CC4)cn4c3c2Oc2ccccc2-4)C1.
What is the InChIKey of N-[1-[11-fluoro-14-oxo-15-(4-pyrrolidin-1-ylpiperidine-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 PZOMTUURVVZOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN6O4/c40-30-20-28-35-38(36(30)45-16-11-25(22-45)42-34(47)19-24-21-41-31-8-2-1-7-27(24)31)50-33-10-4-3-9-32(33)46(35)23-29(37(28)48)39(49)44-17-12-26(13-18-44)43-14-5-6-15-43/h1-4,7-10,20-21,23,25-26,41H,5-6,11-19,22H2,(H,42,47).
What are the key properties of N-[1-[11-fluoro-14-oxo-15-(4-pyrrolidin-1-ylpiperidine-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-pyrrolidin-1-ylpiperidine-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 674.78 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[11-fluoro-14-oxo-15-(4-pyrrolidin-1-ylpiperidine-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 58744168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).