N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide

C21H20F2N4O2 — CID 24753560

IUPACN-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide
SMILESNc1c(F)c(NCCNC(=O)c2ccccc2)c(F)c2c1c(=O)ccn2C1CC1
InChIInChI=1S/C21H20F2N4O2/c22-16-18(24)15-14(28)8-11-27(13-6-7-13)20(15)17(23)19(16)25-9-10-26-21(29)12-4-2-1-3-5-12/h1-5,8,11,13,25H,6-7,9-10,24H2,(H,26,29)
InChIKeyKLEUEHLBBKMRIS-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.04
Rot. Bonds6

About N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide

N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide (PubChem CID 24753560) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide
PubChem CID24753560
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide
SMILESNc1c(F)c(NCCNC(=O)c2ccccc2)c(F)c2c1c(=O)ccn2C1CC1
InChIInChI=1S/C21H20F2N4O2/c22-16-18(24)15-14(28)8-11-27(13-6-7-13)20(15)17(23)19(16)25-9-10-26-21(29)12-4-2-1-3-5-12/h1-5,8,11,13,25H,6-7,9-10,24H2,(H,26,29)
InChIKeyKLEUEHLBBKMRIS-UHFFFAOYSA-N
XLogP3.04
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide?
The IUPAC name of N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide (CID 24753560) is N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide?
The canonical SMILES for N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide is Nc1c(F)c(NCCNC(=O)c2ccccc2)c(F)c2c1c(=O)ccn2C1CC1.
What is the InChIKey of N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide?
The InChIKey is KLEUEHLBBKMRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-16-18(24)15-14(28)8-11-27(13-6-7-13)20(15)17(23)19(16)25-9-10-26-21(29)12-4-2-1-3-5-12/h1-5,8,11,13,25H,6-7,9-10,24H2,(H,26,29).
What are the key properties of N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide?
N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide has a molecular weight of 398.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]benzamide is sourced from PubChem (CID 24753560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).