11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one

C38H34FN5O4 — CID 58745137

IUPAC11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one
SMILESCOc1ccc2[nH]cc(CCNc3c(F)cc4c(=O)c(C(=O)N5CCN(C)CC5)cn5c4c3Oc3ccc(-c4ccccc4)cc3-5)c2c1
InChIInChI=1S/C38H34FN5O4/c1-42-14-16-43(17-15-42)38(46)29-22-44-32-18-24(23-6-4-3-5-7-23)8-11-33(32)48-37-34(30(39)20-28(35(37)44)36(29)45)40-13-12-25-21-41-31-10-9-26(47-2)19-27(25)31/h3-11,18-22,40-41H,12-17H2,1-2H3
InChIKeyNAEOWBIABKNMOX-UHFFFAOYSA-N
MW643.72 g/mol
LogP6.43
Rot. Bonds7

About 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one

11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one (PubChem CID 58745137) has the molecular formula C38H34FN5O4 and a molecular weight of 643.72 g/mol. Its IUPAC name is 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one.

Molecular Properties

Compound Name11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one
PubChem CID58745137
Molecular FormulaC38H34FN5O4
Molecular Weight643.72 g/mol
Exact Mass643.26
IUPAC Name11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one
SMILESCOc1ccc2[nH]cc(CCNc3c(F)cc4c(=O)c(C(=O)N5CCN(C)CC5)cn5c4c3Oc3ccc(-c4ccccc4)cc3-5)c2c1
InChIInChI=1S/C38H34FN5O4/c1-42-14-16-43(17-15-42)38(46)29-22-44-32-18-24(23-6-4-3-5-7-23)8-11-33(32)48-37-34(30(39)20-28(35(37)44)36(29)45)40-13-12-25-21-41-31-10-9-26(47-2)19-27(25)31/h3-11,18-22,40-41H,12-17H2,1-2H3
InChIKeyNAEOWBIABKNMOX-UHFFFAOYSA-N
XLogP6.43
TPSA91.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one?
The IUPAC name of 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one (CID 58745137) is 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one.
What is the SMILES notation for 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one?
The canonical SMILES for 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one is COc1ccc2[nH]cc(CCNc3c(F)cc4c(=O)c(C(=O)N5CCN(C)CC5)cn5c4c3Oc3ccc(-c4ccccc4)cc3-5)c2c1.
What is the InChIKey of 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one?
The InChIKey is NAEOWBIABKNMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN5O4/c1-42-14-16-43(17-15-42)38(46)29-22-44-32-18-24(23-6-4-3-5-7-23)8-11-33(32)48-37-34(30(39)20-28(35(37)44)36(29)45)40-13-12-25-21-41-31-10-9-26(47-2)19-27(25)31/h3-11,18-22,40-41H,12-17H2,1-2H3.
What are the key properties of 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one?
11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one has a molecular weight of 643.72 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-10-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one is sourced from PubChem (CID 58745137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).