20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid

C23H17FN4O3 — CID 68525927

IUPAC20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c3nc4[nH]c5ccccc5c4nc3c2n1C1CC1
InChIInChI=1S/C23H17FN4O3/c1-2-15-16(23(30)31)21(29)12-9-13(24)18-19(20(12)28(15)10-7-8-10)26-17-11-5-3-4-6-14(11)25-22(17)27-18/h3-6,9-10H,2,7-8H2,1H3,(H,25,27)(H,30,31)
InChIKeyJSZFODFUPTZHPN-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.31
Rot. Bonds3

About 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid

20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid (PubChem CID 68525927) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid.

Molecular Properties

Compound Name20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid
PubChem CID68525927
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c3nc4[nH]c5ccccc5c4nc3c2n1C1CC1
InChIInChI=1S/C23H17FN4O3/c1-2-15-16(23(30)31)21(29)12-9-13(24)18-19(20(12)28(15)10-7-8-10)26-17-11-5-3-4-6-14(11)25-22(17)27-18/h3-6,9-10H,2,7-8H2,1H3,(H,25,27)(H,30,31)
InChIKeyJSZFODFUPTZHPN-UHFFFAOYSA-N
XLogP4.31
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid with MolForge

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Related Compounds

6-chloro-20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,18-nonaene-18-carboxylic acid
CID 68520976
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 66604939
8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66604499
7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 68992227
1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid
CID 87070752
ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate
CID 25068275
1-cyclopropyl-2-ethyl-6,7-difluoro-8-[3-[(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinoline-3-carboxylic acid
CID 66605861
2-chloro-6H-indolo[3,2-b]quinoxaline-4-carboxylic acid
CID 71347196
ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
CID 129364582
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
CID 139810521
7-chloro-1-cyclopropyl-2-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 19828517

Frequently Asked Questions

What is the IUPAC name of 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid?
The IUPAC name of 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid (CID 68525927) is 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid.
What is the SMILES notation for 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid?
The canonical SMILES for 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid is CCc1c(C(=O)O)c(=O)c2cc(F)c3nc4[nH]c5ccccc5c4nc3c2n1C1CC1.
What is the InChIKey of 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid?
The InChIKey is JSZFODFUPTZHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c1-2-15-16(23(30)31)21(29)12-9-13(24)18-19(20(12)28(15)10-7-8-10)26-17-11-5-3-4-6-14(11)25-22(17)27-18/h3-6,9-10H,2,7-8H2,1H3,(H,25,27)(H,30,31).
What are the key properties of 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid?
20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid has a molecular weight of 416.41 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid is sourced from PubChem (CID 68525927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).