5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid

C19H19F2N5O3 — CID 24753463

IUPAC5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C19H19F2N5O3/c20-13-15(22)12-17(26(10-2-3-10)8-11(18(12)27)19(28)29)14(21)16(13)24-4-1-6-25-7-5-23-9-25/h5,7-10,24H,1-4,6,22H2,(H,28,29)
InChIKeyHNRJREOZJLFQRP-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.59
Rot. Bonds7

About 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid (PubChem CID 24753463) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid
PubChem CID24753463
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC Name5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C19H19F2N5O3/c20-13-15(22)12-17(26(10-2-3-10)8-11(18(12)27)19(28)29)14(21)16(13)24-4-1-6-25-7-5-23-9-25/h5,7-10,24H,1-4,6,22H2,(H,28,29)
InChIKeyHNRJREOZJLFQRP-UHFFFAOYSA-N
XLogP2.59
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid (CID 24753463) is 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid is Nc1c(F)c(NCCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HNRJREOZJLFQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O3/c20-13-15(22)12-17(26(10-2-3-10)8-11(18(12)27)19(28)29)14(21)16(13)24-4-1-6-25-7-5-23-9-25/h5,7-10,24H,1-4,6,22H2,(H,28,29).
What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 403.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24753463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).