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

C21H19F3N4O2 — CID 24753562

IUPACN-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide
SMILESNc1c(F)c(NCCNC(=O)c2ccc(F)cc2)c(F)c2c1c(=O)ccn2C1CC1
InChIInChI=1S/C21H19F3N4O2/c22-12-3-1-11(2-4-12)21(30)27-9-8-26-19-16(23)18(25)15-14(29)7-10-28(13-5-6-13)20(15)17(19)24/h1-4,7,10,13,26H,5-6,8-9,25H2,(H,27,30)
InChIKeyQRQNVRRXBLREEC-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.18
Rot. Bonds6

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

N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide (PubChem CID 24753562) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide
PubChem CID24753562
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide
SMILESNc1c(F)c(NCCNC(=O)c2ccc(F)cc2)c(F)c2c1c(=O)ccn2C1CC1
InChIInChI=1S/C21H19F3N4O2/c22-12-3-1-11(2-4-12)21(30)27-9-8-26-19-16(23)18(25)15-14(29)7-10-28(13-5-6-13)20(15)17(19)24/h1-4,7,10,13,26H,5-6,8-9,25H2,(H,27,30)
InChIKeyQRQNVRRXBLREEC-UHFFFAOYSA-N
XLogP3.18
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.18
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]-4-fluorobenzamide?
The IUPAC name of N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide (CID 24753562) is N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide is Nc1c(F)c(NCCNC(=O)c2ccc(F)cc2)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]-4-fluorobenzamide?
The InChIKey is QRQNVRRXBLREEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-12-3-1-11(2-4-12)21(30)27-9-8-26-19-16(23)18(25)15-14(29)7-10-28(13-5-6-13)20(15)17(19)24/h1-4,7,10,13,26H,5-6,8-9,25H2,(H,27,30).
What are the key properties of N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide?
N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]-4-fluorobenzamide has a molecular weight of 416.40 g/mol, XLogP of 3.18, 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]-4-fluorobenzamide is sourced from PubChem (CID 24753562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).