5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid

C18H7F5N4O3 — CID 10477308

IUPAC5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid
SMILESCN1C2=Nn3cc(C(=O)O)c(=O)c4c(F)c(F)c(F)c(c43)N2c2cc(F)c(F)cc21
InChIInChI=1S/C18H7F5N4O3/c1-25-8-2-6(19)7(20)3-9(8)27-15-13(23)12(22)11(21)10-14(15)26(24-18(25)27)4-5(16(10)28)17(29)30/h2-4H,1H3,(H,29,30)
InChIKeyUKNMWWIYGSVBMA-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.12
Rot. Bonds1

About 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid

5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid (PubChem CID 10477308) has the molecular formula C18H7F5N4O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid.

Molecular Properties

Compound Name5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid
PubChem CID10477308
Molecular FormulaC18H7F5N4O3
Molecular Weight422.27 g/mol
Exact Mass422.04
IUPAC Name5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid
SMILESCN1C2=Nn3cc(C(=O)O)c(=O)c4c(F)c(F)c(F)c(c43)N2c2cc(F)c(F)cc21
InChIInChI=1S/C18H7F5N4O3/c1-25-8-2-6(19)7(20)3-9(8)27-15-13(23)12(22)11(21)10-14(15)26(24-18(25)27)4-5(16(10)28)17(29)30/h2-4H,1H3,(H,29,30)
InChIKeyUKNMWWIYGSVBMA-UHFFFAOYSA-N
XLogP3.12
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid
CID 23239237
18,19-difluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid
CID 15872340
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 14555044
1-cyclopropyl-5-(dimethylamino)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14006871
ethyl 14,15,16-trifluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;14,15,16-trifluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylic acid
CID 159129126
5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19379734
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
1-[2-(dimethylamino)ethyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 82251641
1-cyclopropyl-6,8-difluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651171
1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19763557
5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 22369317

Frequently Asked Questions

What is the IUPAC name of 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid?
The IUPAC name of 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid (CID 10477308) is 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid.
What is the SMILES notation for 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid?
The canonical SMILES for 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid is CN1C2=Nn3cc(C(=O)O)c(=O)c4c(F)c(F)c(F)c(c43)N2c2cc(F)c(F)cc21.
What is the InChIKey of 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid?
The InChIKey is UKNMWWIYGSVBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7F5N4O3/c1-25-8-2-6(19)7(20)3-9(8)27-15-13(23)12(22)11(21)10-14(15)26(24-18(25)27)4-5(16(10)28)17(29)30/h2-4H,1H3,(H,29,30).
What are the key properties of 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid?
5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid has a molecular weight of 422.27 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,17,18,19-pentafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3,5,7,10,13,16(20),17-octaene-14-carboxylic acid is sourced from PubChem (CID 10477308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).