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

C23H16ClFN4O3 — CID 68520976

IUPAC6-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
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c3nc4[nH]c5ccc(Cl)cc5c4nc3c2n1C1CC1
InChIInChI=1S/C23H16ClFN4O3/c1-2-15-16(23(31)32)21(30)12-8-13(25)18-19(20(12)29(15)10-4-5-10)27-17-11-7-9(24)3-6-14(11)26-22(17)28-18/h3,6-8,10H,2,4-5H2,1H3,(H,26,28)(H,31,32)
InChIKeyONQDPYOQHWKXRM-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.97
Rot. Bonds3

About 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

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 (PubChem CID 68520976) has the molecular formula C23H16ClFN4O3 and a molecular weight of 450.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID68520976
Molecular FormulaC23H16ClFN4O3
Molecular Weight450.86 g/mol
Exact Mass450.09
IUPAC Name6-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
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c3nc4[nH]c5ccc(Cl)cc5c4nc3c2n1C1CC1
InChIInChI=1S/C23H16ClFN4O3/c1-2-15-16(23(31)32)21(30)12-8-13(25)18-19(20(12)29(15)10-4-5-10)27-17-11-7-9(24)3-6-14(11)26-22(17)28-18/h3,6-8,10H,2,4-5H2,1H3,(H,26,28)(H,31,32)
InChIKeyONQDPYOQHWKXRM-UHFFFAOYSA-N
XLogP4.97
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(C(=O)O)c(=O)c2cc(F)c3nc4[nH]c5ccc(Cl)cc5c4nc3c2n1C1CC1.
What is the InChIKey of 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?
The InChIKey is ONQDPYOQHWKXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O3/c1-2-15-16(23(31)32)21(30)12-8-13(25)18-19(20(12)29(15)10-4-5-10)27-17-11-7-9(24)3-6-14(11)26-22(17)28-18/h3,6-8,10H,2,4-5H2,1H3,(H,26,28)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 450.86 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68520976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).