15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid

C24H18FN3O4 — CID 11796932

IUPAC15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(N4CCNCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C24H18FN3O4/c25-17-11-15-20-23(21(17)27-7-5-26-6-8-27)32-19-10-14-4-2-1-3-13(14)9-18(19)28(20)12-16(22(15)29)24(30)31/h1-4,9-12,26H,5-8H2,(H,30,31)
InChIKeyQXXTYULODZEBMY-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.50
Rot. Bonds2

About 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid

15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid (PubChem CID 11796932) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid.

Molecular Properties

Compound Name15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid
PubChem CID11796932
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Name15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(N4CCNCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C24H18FN3O4/c25-17-11-15-20-23(21(17)27-7-5-26-6-8-27)32-19-10-14-4-2-1-3-13(14)9-18(19)28(20)12-16(22(15)29)24(30)31/h1-4,9-12,26H,5-8H2,(H,30,31)
InChIKeyQXXTYULODZEBMY-UHFFFAOYSA-N
XLogP3.50
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid?
The IUPAC name of 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid (CID 11796932) is 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid.
What is the SMILES notation for 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid?
The canonical SMILES for 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid is O=C(O)c1cn2c3c(c(N4CCNCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid?
The InChIKey is QXXTYULODZEBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c25-17-11-15-20-23(21(17)27-7-5-26-6-8-27)32-19-10-14-4-2-1-3-13(14)9-18(19)28(20)12-16(22(15)29)24(30)31/h1-4,9-12,26H,5-8H2,(H,30,31).
What are the key properties of 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid?
15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid has a molecular weight of 431.42 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-18-oxo-14-piperazin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid is sourced from PubChem (CID 11796932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).