1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

About 1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (PubChem CID 165089599) has the molecular formula C24H30BFN4O5 and a molecular weight of 484.34 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name	1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
PubChem CID	165089599
Molecular Formula	C24H30BFN4O5
Molecular Weight	484.34 g/mol
Exact Mass	484.23
IUPAC Name	1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILES	CC(=O)C[C@@H]1CC[C@H](NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)B(O)O1
InChI	InChI=1S/C24H30BFN4O5/c1-14(31)10-16-4-5-22(25(34)35-16)28-24(33)18-13-30(15-2-3-15)20-12-21(29-8-6-27-7-9-29)19(26)11-17(20)23(18)32/h11-13,15-16,22,27,34H,2-10H2,1H3,(H,28,33)/t16-,22-/m0/s1
InChIKey	XQXBXLVTCCCZPZ-AOMKIAJQSA-N
XLogP	1.16
TPSA	112.90 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.34
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?

The IUPAC name of 1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (CID 165089599) is 1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?

The canonical SMILES for 1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is CC(=O)C[C@@H]1CC[C@H](NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)B(O)O1.

What is the InChIKey of 1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?

The InChIKey is XQXBXLVTCCCZPZ-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H30BFN4O5/c1-14(31)10-16-4-5-22(25(34)35-16)28-24(33)18-13-30(15-2-3-15)20-12-21(29-8-6-27-7-9-29)19(26)11-17(20)23(18)32/h11-13,15-16,22,27,34H,2-10H2,1H3,(H,28,33)/t16-,22-/m0/s1.

What are the key properties of 1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?

1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide has a molecular weight of 484.34 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 165089599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).