[6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate

C20H13F2N3O4 — CID 67695529

IUPAC[6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(-c2ccc(Cn3ccnc3)cc2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C20H13F2N3O4/c21-15-7-14-17(8-16(15)22)25(10-18(19(14)26)29-20(27)28)13-3-1-12(2-4-13)9-24-6-5-23-11-24/h1-8,10-11H,9H2,(H,27,28)
InChIKeyJIZTYHUNWFZEMX-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.57
Rot. Bonds4

About [6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate

[6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67695529) has the molecular formula C20H13F2N3O4 and a molecular weight of 397.34 g/mol. Its IUPAC name is [6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67695529
Molecular FormulaC20H13F2N3O4
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name[6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(-c2ccc(Cn3ccnc3)cc2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C20H13F2N3O4/c21-15-7-14-17(8-16(15)22)25(10-18(19(14)26)29-20(27)28)13-3-1-12(2-4-13)9-24-6-5-23-11-24/h1-8,10-11H,9H2,(H,27,28)
InChIKeyJIZTYHUNWFZEMX-UHFFFAOYSA-N
XLogP3.57
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 67695455
[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87957353
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
[7-chloro-1-[(3,4-difluorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68562118
2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617123
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
2-[2-chloro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617121
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid
CID 166452538
2-(2,4-difluorophenoxy)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 31987382
2-(3,4-difluorophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 37424854
4-(imidazol-1-ylmethyl)benzoate
CID 42555847

Frequently Asked Questions

What is the IUPAC name of [6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67695529) is [6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(-c2ccc(Cn3ccnc3)cc2)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of [6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is JIZTYHUNWFZEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O4/c21-15-7-14-17(8-16(15)22)25(10-18(19(14)26)29-20(27)28)13-3-1-12(2-4-13)9-24-6-5-23-11-24/h1-8,10-11H,9H2,(H,27,28).
What are the key properties of [6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 397.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67695529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).