(2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C18H21FN4O3 — CID 88553727

IUPAC(2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESC[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(/C=N/O)cn1c23
InChIInChI=1S/C18H21FN4O3/c1-11-10-26-18-15-13(17(24)12(8-20-25)9-23(11)15)7-14(19)16(18)22-5-3-21(2)4-6-22/h7-9,11,25H,3-6,10H2,1-2H3/b20-8+/t11-/m0/s1
InChIKeyWHYIAQFXMYCJGV-FEQLDZPWSA-N
MW360.39 g/mol
LogP1.65
Rot. Bonds2

About (2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

(2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 88553727) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is (2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name(2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID88553727
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name(2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESC[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(/C=N/O)cn1c23
InChIInChI=1S/C18H21FN4O3/c1-11-10-26-18-15-13(17(24)12(8-20-25)9-23(11)15)7-14(19)16(18)22-5-3-21(2)4-6-22/h7-9,11,25H,3-6,10H2,1-2H3/b20-8+/t11-/m0/s1
InChIKeyWHYIAQFXMYCJGV-FEQLDZPWSA-N
XLogP1.65
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 69478464
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 23178753
11-chloro-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 162345492
(Z)-but-2-enedioic acid;(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 174493238
gallium tris((2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate)
CID 51038726
zinc bis((2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate)
CID 71817080
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 123158500
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 123760584
calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride
CID 173158125
(2S)-7-fluoro-11-[5-[(2R)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]-1,3,4-oxadiazol-2-yl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 45110686
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 4885135
1,3-dihydroxypropan-2-yl 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 67378110

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of (2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 88553727) is (2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for (2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for (2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(/C=N/O)cn1c23.
What is the InChIKey of (2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is WHYIAQFXMYCJGV-FEQLDZPWSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-11-10-26-18-15-13(17(24)12(8-20-25)9-23(11)15)7-14(19)16(18)22-5-3-21(2)4-6-22/h7-9,11,25H,3-6,10H2,1-2H3/b20-8+/t11-/m0/s1.
What are the key properties of (2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
(2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 360.39 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-11-[(E)-hydroxyiminomethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 88553727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).