N-[1-[11-fluoro-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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

C35H33FN6O4 — CID 58744380

IUPACN-[1-[11-fluoro-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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
SMILESCN1CCN(C(=O)c2cn3c4c(c(N5CCC(NC(=O)Cc6c[nH]c7ccccc67)C5)c(F)cc4c2=O)Oc2ccccc2-3)CC1
InChIInChI=1S/C35H33FN6O4/c1-39-12-14-40(15-13-39)35(45)25-20-42-28-8-4-5-9-29(28)46-34-31(42)24(33(25)44)17-26(36)32(34)41-11-10-22(19-41)38-30(43)16-21-18-37-27-7-3-2-6-23(21)27/h2-9,17-18,20,22,37H,10-16,19H2,1H3,(H,38,43)
InChIKeyPCQOKFNHDNUPMU-UHFFFAOYSA-N
MW620.69 g/mol
LogP4.04
Rot. Bonds5

About N-[1-[11-fluoro-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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 58744380) has the molecular formula C35H33FN6O4 and a molecular weight of 620.69 g/mol. Its IUPAC name is N-[1-[11-fluoro-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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 CID58744380
Molecular FormulaC35H33FN6O4
Molecular Weight620.69 g/mol
Exact Mass620.25
IUPAC NameN-[1-[11-fluoro-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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
SMILESCN1CCN(C(=O)c2cn3c4c(c(N5CCC(NC(=O)Cc6c[nH]c7ccccc67)C5)c(F)cc4c2=O)Oc2ccccc2-3)CC1
InChIInChI=1S/C35H33FN6O4/c1-39-12-14-40(15-13-39)35(45)25-20-42-28-8-4-5-9-29(28)46-34-31(42)24(33(25)44)17-26(36)32(34)41-11-10-22(19-41)38-30(43)16-21-18-37-27-7-3-2-6-23(21)27/h2-9,17-18,20,22,37H,10-16,19H2,1H3,(H,38,43)
InChIKeyPCQOKFNHDNUPMU-UHFFFAOYSA-N
XLogP4.04
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.69
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[11-fluoro-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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 58744380) is N-[1-[11-fluoro-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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 CN1CCN(C(=O)c2cn3c4c(c(N5CCC(NC(=O)Cc6c[nH]c7ccccc67)C5)c(F)cc4c2=O)Oc2ccccc2-3)CC1.
What is the InChIKey of N-[1-[11-fluoro-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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 PCQOKFNHDNUPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O4/c1-39-12-14-40(15-13-39)35(45)25-20-42-28-8-4-5-9-29(28)46-34-31(42)24(33(25)44)17-26(36)32(34)41-11-10-22(19-41)38-30(43)16-21-18-37-27-7-3-2-6-23(21)27/h2-9,17-18,20,22,37H,10-16,19H2,1H3,(H,38,43).
What are the key properties of N-[1-[11-fluoro-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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 620.69 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[11-fluoro-15-(4-methylpiperazine-1-carbonyl)-14-oxo-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 58744380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).