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]-3-(1H-indol-3-yl)propanamide

C40H41FN6O4 — CID 58744446

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]-3-(1H-indol-3-yl)propanamide
SMILESO=C(CCc1c[nH]c2ccccc12)NC1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCC(N5CCCC5)CC4)cn4c3c2Oc2ccccc2-4)C1
InChIInChI=1S/C40H41FN6O4/c41-31-21-29-36-39(37(31)46-18-13-26(23-46)43-35(48)12-11-25-22-42-32-8-2-1-7-28(25)32)51-34-10-4-3-9-33(34)47(36)24-30(38(29)49)40(50)45-19-14-27(15-20-45)44-16-5-6-17-44/h1-4,7-10,21-22,24,26-27,42H,5-6,11-20,23H2,(H,43,48)
InChIKeyOHQHGRPYCWQMSQ-UHFFFAOYSA-N
MW688.80 g/mol
LogP5.74
Rot. Bonds7

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]-3-(1H-indol-3-yl)propanamide

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]-3-(1H-indol-3-yl)propanamide (PubChem CID 58744446) has the molecular formula C40H41FN6O4 and a molecular weight of 688.80 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]-3-(1H-indol-3-yl)propanamide.

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]-3-(1H-indol-3-yl)propanamide
PubChem CID58744446
Molecular FormulaC40H41FN6O4
Molecular Weight688.80 g/mol
Exact Mass688.32
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]-3-(1H-indol-3-yl)propanamide
SMILESO=C(CCc1c[nH]c2ccccc12)NC1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCC(N5CCCC5)CC4)cn4c3c2Oc2ccccc2-4)C1
InChIInChI=1S/C40H41FN6O4/c41-31-21-29-36-39(37(31)46-18-13-26(23-46)43-35(48)12-11-25-22-42-32-8-2-1-7-28(25)32)51-34-10-4-3-9-33(34)47(36)24-30(38(29)49)40(50)45-19-14-27(15-20-45)44-16-5-6-17-44/h1-4,7-10,21-22,24,26-27,42H,5-6,11-20,23H2,(H,43,48)
InChIKeyOHQHGRPYCWQMSQ-UHFFFAOYSA-N
XLogP5.74
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 55.74
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]-3-(1H-indol-3-yl)propanamide 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]-3-(1H-indol-3-yl)propanamide?
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]-3-(1H-indol-3-yl)propanamide (CID 58744446) 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]-3-(1H-indol-3-yl)propanamide.
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]-3-(1H-indol-3-yl)propanamide?
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]-3-(1H-indol-3-yl)propanamide is O=C(CCc1c[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]-3-(1H-indol-3-yl)propanamide?
The InChIKey is OHQHGRPYCWQMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN6O4/c41-31-21-29-36-39(37(31)46-18-13-26(23-46)43-35(48)12-11-25-22-42-32-8-2-1-7-28(25)32)51-34-10-4-3-9-33(34)47(36)24-30(38(29)49)40(50)45-19-14-27(15-20-45)44-16-5-6-17-44/h1-4,7-10,21-22,24,26-27,42H,5-6,11-20,23H2,(H,43,48).
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]-3-(1H-indol-3-yl)propanamide?
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]-3-(1H-indol-3-yl)propanamide has a molecular weight of 688.80 g/mol, XLogP of 5.74, 7 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]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 58744446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).