(11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid

C23H18FN3O4 — CID 23650271

IUPAC(11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1Cc2ccccc2C[C@H]1C(=O)N3
InChIInChI=1S/C23H18FN3O4/c24-16-8-14-19(26(13-5-6-13)10-15(21(14)28)23(30)31)18-20(16)27-9-12-4-2-1-3-11(12)7-17(27)22(29)25-18/h1-4,8,10,13,17H,5-7,9H2,(H,25,29)(H,30,31)/t17-/m0/s1
InChIKeyJFIWCNRCHVKLMS-KRWDZBQOSA-N
MW419.41 g/mol
LogP3.06
Rot. Bonds2

About (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid

(11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid (PubChem CID 23650271) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid.

Molecular Properties

Compound Name(11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid
PubChem CID23650271
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC Name(11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1Cc2ccccc2C[C@H]1C(=O)N3
InChIInChI=1S/C23H18FN3O4/c24-16-8-14-19(26(13-5-6-13)10-15(21(14)28)23(30)31)18-20(16)27-9-12-4-2-1-3-11(12)7-17(27)22(29)25-18/h1-4,8,10,13,17H,5-7,9H2,(H,25,29)(H,30,31)/t17-/m0/s1
InChIKeyJFIWCNRCHVKLMS-KRWDZBQOSA-N
XLogP3.06
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid with MolForge

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Related Compounds

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(3R)-10-cyclopropyl-5-fluoro-3-methyl-2,7-dioxo-1H-pyrido[2,3-f][1,4]benzothiazine-8-carboxylic acid
CID 102155134
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59271764
3-(2-carboxyethyl)-10-cyclopropyl-5-fluoro-2,7-dioxo-3,4-dihydro-1H-pyrido[2,3-f]quinoxaline-8-carboxylic acid
CID 11988580
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 21087441
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
7-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14795802
1-cyclopropyl-6,8-difluoro-7-(4-methylimidazol-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14476717
[1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide
CID 10029612
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 21220369
7-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592

Frequently Asked Questions

What is the IUPAC name of (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid?
The IUPAC name of (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid (CID 23650271) is (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid.
What is the SMILES notation for (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid?
The canonical SMILES for (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid is O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1Cc2ccccc2C[C@H]1C(=O)N3.
What is the InChIKey of (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid?
The InChIKey is JFIWCNRCHVKLMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H18FN3O4/c24-16-8-14-19(26(13-5-6-13)10-15(21(14)28)23(30)31)18-20(16)27-9-12-4-2-1-3-11(12)7-17(27)22(29)25-18/h1-4,8,10,13,17H,5-7,9H2,(H,25,29)(H,30,31)/t17-/m0/s1.
What are the key properties of (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid?
(11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid has a molecular weight of 419.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid is sourced from PubChem (CID 23650271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).