8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one

C19H21FN4O4 — CID 10620297

IUPAC8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one
SMILESCc1c(N2CCC(N)C2)c(F)cn2c(=O)c(/C(O)=C/[N+](=O)[O-])cc(C3CC3)c12
InChIInChI=1S/C19H21FN4O4/c1-10-17-13(11-2-3-11)6-14(16(25)9-24(27)28)19(26)23(17)8-15(20)18(10)22-5-4-12(21)7-22/h6,8-9,11-12,25H,2-5,7,21H2,1H3/b16-9-
InChIKeyWHBIDTDGFAXOHI-SXGWCWSVSA-N
MW388.40 g/mol
LogP2.29
Rot. Bonds4

About 8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one

8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one (PubChem CID 10620297) has the molecular formula C19H21FN4O4 and a molecular weight of 388.40 g/mol. Its IUPAC name is 8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one.

Molecular Properties

Compound Name8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one
PubChem CID10620297
Molecular FormulaC19H21FN4O4
Molecular Weight388.40 g/mol
Exact Mass388.15
IUPAC Name8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one
SMILESCc1c(N2CCC(N)C2)c(F)cn2c(=O)c(/C(O)=C/[N+](=O)[O-])cc(C3CC3)c12
InChIInChI=1S/C19H21FN4O4/c1-10-17-13(11-2-3-11)6-14(16(25)9-24(27)28)19(26)23(17)8-15(20)18(10)22-5-4-12(21)7-22/h6,8-9,11-12,25H,2-5,7,21H2,1H3/b16-9-
InChIKeyWHBIDTDGFAXOHI-SXGWCWSVSA-N
XLogP2.29
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one?
The IUPAC name of 8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one (CID 10620297) is 8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one.
What is the SMILES notation for 8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one?
The canonical SMILES for 8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one is Cc1c(N2CCC(N)C2)c(F)cn2c(=O)c(/C(O)=C/[N+](=O)[O-])cc(C3CC3)c12.
What is the InChIKey of 8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one?
The InChIKey is WHBIDTDGFAXOHI-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H21FN4O4/c1-10-17-13(11-2-3-11)6-14(16(25)9-24(27)28)19(26)23(17)8-15(20)18(10)22-5-4-12(21)7-22/h6,8-9,11-12,25H,2-5,7,21H2,1H3/b16-9-.
What are the key properties of 8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one?
8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one has a molecular weight of 388.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one is sourced from PubChem (CID 10620297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).