7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde

C20H22FN3O2 — CID 19786464

IUPAC7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde
SMILESNC1CCN(c2c(F)cc3c(=O)c(C=O)cn(C4CC4)c3c2C2CC2)C1
InChIInChI=1S/C20H22FN3O2/c21-16-7-15-18(24(14-3-4-14)8-12(10-25)20(15)26)17(11-1-2-11)19(16)23-6-5-13(22)9-23/h7-8,10-11,13-14H,1-6,9,22H2
InChIKeyCUSHWIFTZZUGON-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.70
Rot. Bonds4

About 7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde

7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde (PubChem CID 19786464) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde
PubChem CID19786464
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde
SMILESNC1CCN(c2c(F)cc3c(=O)c(C=O)cn(C4CC4)c3c2C2CC2)C1
InChIInChI=1S/C20H22FN3O2/c21-16-7-15-18(24(14-3-4-14)8-12(10-25)20(15)26)17(11-1-2-11)19(16)23-6-5-13(22)9-23/h7-8,10-11,13-14H,1-6,9,22H2
InChIKeyCUSHWIFTZZUGON-UHFFFAOYSA-N
XLogP2.70
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
CID 10690991
(4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde
CID 87075202
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione
CID 150042610
12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde
CID 88587280
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 89425117
7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde
CID 10067004
1-cyclopropyl-6-fluoro-8-methoxy-7-methyl-4-oxoquinoline-3-carbaldehyde
CID 143437109
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
CID 22853193
diethyl 2-[7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
CID 22853184
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69018587

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde (CID 19786464) is 7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde is NC1CCN(c2c(F)cc3c(=O)c(C=O)cn(C4CC4)c3c2C2CC2)C1.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde?
The InChIKey is CUSHWIFTZZUGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-16-7-15-18(24(14-3-4-14)8-12(10-25)20(15)26)17(11-1-2-11)19(16)23-6-5-13(22)9-23/h7-8,10-11,13-14H,1-6,9,22H2.
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde?
7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde has a molecular weight of 355.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 19786464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).