1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane

C18H22FN3O3 — CID 142119061

IUPAC1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane
SMILESC1CNCCNC1.O=C(O)c1cn(C2CC2)c2ccc(F)cc2c1=O
InChIInChI=1S/C13H10FNO3.C5H12N2/c14-7-1-4-11-9(5-7)12(16)10(13(17)18)6-15(11)8-2-3-8;1-2-6-4-5-7-3-1/h1,4-6,8H,2-3H2,(H,17,18);6-7H,1-5H2
InChIKeyCYNSBZAIFFZVQI-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.74
Rot. Bonds2

About 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane

1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane (PubChem CID 142119061) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane
PubChem CID142119061
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane
SMILESC1CNCCNC1.O=C(O)c1cn(C2CC2)c2ccc(F)cc2c1=O
InChIInChI=1S/C13H10FNO3.C5H12N2/c14-7-1-4-11-9(5-7)12(16)10(13(17)18)6-15(11)8-2-3-8;1-2-6-4-5-7-3-1/h1,4-6,8H,2-3H2,(H,17,18);6-7H,1-5H2
InChIKeyCYNSBZAIFFZVQI-UHFFFAOYSA-N
XLogP1.74
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 82248137
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
5-fluoro-1-[(3R)-oxolan-3-yl]indole-3-carboxylic acid
CID 154408135
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
6-chloro-1-cyclopropyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13337925
1-cyclohexylpiperazine;7-(4-cyclohexylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70353590
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
7-chloro-1-cyclopropyl-4-oxo-6-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride
CID 131667367
1-cyclopropyl-6-fluoro-7-(2-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170455523

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane (CID 142119061) is 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane is C1CNCCNC1.O=C(O)c1cn(C2CC2)c2ccc(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane?
The InChIKey is CYNSBZAIFFZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3.C5H12N2/c14-7-1-4-11-9(5-7)12(16)10(13(17)18)6-15(11)8-2-3-8;1-2-6-4-5-7-3-1/h1,4-6,8H,2-3H2,(H,17,18);6-7H,1-5H2.
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane?
1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane has a molecular weight of 347.39 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane is sourced from PubChem (CID 142119061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).