5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one

C18H21F2N3O — CID 24753288

IUPAC5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one
SMILESNc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)ccn2C1CC1
InChIInChI=1S/C18H21F2N3O/c19-14-16(21)13-12(24)8-9-23(11-6-7-11)18(13)15(20)17(14)22-10-4-2-1-3-5-10/h8-11,22H,1-7,21H2
InChIKeyDWHARRQHXVPMIA-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.94
Rot. Bonds3

About 5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one

5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one (PubChem CID 24753288) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one.

Molecular Properties

Compound Name5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one
PubChem CID24753288
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one
SMILESNc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)ccn2C1CC1
InChIInChI=1S/C18H21F2N3O/c19-14-16(21)13-12(24)8-9-23(11-6-7-11)18(13)15(20)17(14)22-10-4-2-1-3-5-10/h8-11,22H,1-7,21H2
InChIKeyDWHARRQHXVPMIA-UHFFFAOYSA-N
XLogP3.94
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one?
The IUPAC name of 5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one (CID 24753288) is 5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one.
What is the SMILES notation for 5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one?
The canonical SMILES for 5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one is Nc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)ccn2C1CC1.
What is the InChIKey of 5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one?
The InChIKey is DWHARRQHXVPMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c19-14-16(21)13-12(24)8-9-23(11-6-7-11)18(13)15(20)17(14)22-10-4-2-1-3-5-10/h8-11,22H,1-7,21H2.
What are the key properties of 5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one?
5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one has a molecular weight of 333.38 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(cyclohexylamino)-1-cyclopropyl-6,8-difluoroquinolin-4-one is sourced from PubChem (CID 24753288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).