11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C36H18F2N2O4 — CID 134552119

IUPAC11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESFc1cc2c3c(c1)Oc1cc(-c4ccc5c(c4)Oc4cc(F)cc6c4N5c4ccccc4O6)ccc1N3c1ccccc1O2
InChIInChI=1S/C36H18F2N2O4/c37-21-15-31-35-33(17-21)43-29-13-19(9-11-25(29)39(35)23-5-1-3-7-27(23)41-31)20-10-12-26-30(14-20)44-34-18-22(38)16-32-36(34)40(26)24-6-2-4-8-28(24)42-32/h1-18H
InChIKeyAIDMRCPKFQQIFF-UHFFFAOYSA-N
MW580.55 g/mol
LogP10.99
Rot. Bonds1

About 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 134552119) has the molecular formula C36H18F2N2O4 and a molecular weight of 580.55 g/mol. Its IUPAC name is 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID134552119
Molecular FormulaC36H18F2N2O4
Molecular Weight580.55 g/mol
Exact Mass580.12
IUPAC Name11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESFc1cc2c3c(c1)Oc1cc(-c4ccc5c(c4)Oc4cc(F)cc6c4N5c4ccccc4O6)ccc1N3c1ccccc1O2
InChIInChI=1S/C36H18F2N2O4/c37-21-15-31-35-33(17-21)43-29-13-19(9-11-25(29)39(35)23-5-1-3-7-27(23)41-31)20-10-12-26-30(14-20)44-34-18-22(38)16-32-36(34)40(26)24-6-2-4-8-28(24)42-32/h1-18H
InChIKeyAIDMRCPKFQQIFF-UHFFFAOYSA-N
XLogP10.99
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 134552119) is 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is Fc1cc2c3c(c1)Oc1cc(-c4ccc5c(c4)Oc4cc(F)cc6c4N5c4ccccc4O6)ccc1N3c1ccccc1O2.
What is the InChIKey of 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is AIDMRCPKFQQIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18F2N2O4/c37-21-15-31-35-33(17-21)43-29-13-19(9-11-25(29)39(35)23-5-1-3-7-27(23)41-31)20-10-12-26-30(14-20)44-34-18-22(38)16-32-36(34)40(26)24-6-2-4-8-28(24)42-32/h1-18H.
What are the key properties of 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 580.55 g/mol, XLogP of 10.99, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-5-(11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 134552119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).