N-[1-[11-fluoro-14-oxo-15-(4-phenylpiperazine-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

C40H35FN6O4 — CID 58745080

IUPACN-[1-[11-fluoro-14-oxo-15-(4-phenylpiperazine-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(c5ccccc5)CC4)cn4c3c2Oc2ccccc2-4)C1
InChIInChI=1S/C40H35FN6O4/c41-31-21-29-36-39(37(31)46-15-14-26(23-46)43-35(48)20-25-22-42-32-11-5-4-10-28(25)32)51-34-13-7-6-12-33(34)47(36)24-30(38(29)49)40(50)45-18-16-44(17-19-45)27-8-2-1-3-9-27/h1-13,21-22,24,26,42H,14-20,23H2,(H,43,48)
InChIKeyYLRBDMQNLKRHSG-UHFFFAOYSA-N
MW682.76 g/mol
LogP5.62
Rot. Bonds6

About N-[1-[11-fluoro-14-oxo-15-(4-phenylpiperazine-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-phenylpiperazine-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 58745080) has the molecular formula C40H35FN6O4 and a molecular weight of 682.76 g/mol. Its IUPAC name is N-[1-[11-fluoro-14-oxo-15-(4-phenylpiperazine-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-phenylpiperazine-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 CID58745080
Molecular FormulaC40H35FN6O4
Molecular Weight682.76 g/mol
Exact Mass682.27
IUPAC NameN-[1-[11-fluoro-14-oxo-15-(4-phenylpiperazine-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(c5ccccc5)CC4)cn4c3c2Oc2ccccc2-4)C1
InChIInChI=1S/C40H35FN6O4/c41-31-21-29-36-39(37(31)46-15-14-26(23-46)43-35(48)20-25-22-42-32-11-5-4-10-28(25)32)51-34-13-7-6-12-33(34)47(36)24-30(38(29)49)40(50)45-18-16-44(17-19-45)27-8-2-1-3-9-27/h1-13,21-22,24,26,42H,14-20,23H2,(H,43,48)
InChIKeyYLRBDMQNLKRHSG-UHFFFAOYSA-N
XLogP5.62
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[11-fluoro-14-oxo-15-(4-phenylpiperazine-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-phenylpiperazine-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-phenylpiperazine-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 58745080) is N-[1-[11-fluoro-14-oxo-15-(4-phenylpiperazine-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-phenylpiperazine-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-phenylpiperazine-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(c5ccccc5)CC4)cn4c3c2Oc2ccccc2-4)C1.
What is the InChIKey of N-[1-[11-fluoro-14-oxo-15-(4-phenylpiperazine-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 YLRBDMQNLKRHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35FN6O4/c41-31-21-29-36-39(37(31)46-15-14-26(23-46)43-35(48)20-25-22-42-32-11-5-4-10-28(25)32)51-34-13-7-6-12-33(34)47(36)24-30(38(29)49)40(50)45-18-16-44(17-19-45)27-8-2-1-3-9-27/h1-13,21-22,24,26,42H,14-20,23H2,(H,43,48).
What are the key properties of N-[1-[11-fluoro-14-oxo-15-(4-phenylpiperazine-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-phenylpiperazine-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 682.76 g/mol, XLogP of 5.62, 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-phenylpiperazine-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 58745080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).