7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide

C19H25FN6O2 — CID 163659369

IUPAC7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide
SMILES[H]/N=C1/C(C(=O)NN)=CN2C3=C(OCC24CC4)C(N2CCN(C)CC2)=C(F)CC31
InChIInChI=1S/C19H25FN6O2/c1-24-4-6-25(7-5-24)16-13(20)8-11-14(21)12(18(27)23-22)9-26-15(11)17(16)28-10-19(26)2-3-19/h9,11,21H,2-8,10,22H2,1H3,(H,23,27)/b21-14+
InChIKeyITBAWEOWXVVAJS-KGENOOAVSA-N
MW388.45 g/mol
LogP0.42
Rot. Bonds2

About 7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide

7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide (PubChem CID 163659369) has the molecular formula C19H25FN6O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide.

Molecular Properties

Compound Name7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide
PubChem CID163659369
Molecular FormulaC19H25FN6O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Name7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide
SMILES[H]/N=C1/C(C(=O)NN)=CN2C3=C(OCC24CC4)C(N2CCN(C)CC2)=C(F)CC31
InChIInChI=1S/C19H25FN6O2/c1-24-4-6-25(7-5-24)16-13(20)8-11-14(21)12(18(27)23-22)9-26-15(11)17(16)28-10-19(26)2-3-19/h9,11,21H,2-8,10,22H2,1H3,(H,23,27)/b21-14+
InChIKeyITBAWEOWXVVAJS-KGENOOAVSA-N
XLogP0.42
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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N-[1,4-dimethyl-7-(4-methylpiperazin-1-yl)-2,3-dioxoquinoxalin-6-yl]acetamide
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2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carbohydrazide
CID 67450642
1-ethyl-3-[4-(hydrazinecarbonyl)-2-(4-methylpiperazin-1-yl)phenyl]urea
CID 177253126
1-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 110907910
[5-[2-(4-methylpiperazin-1-yl)phenyl]furan-2-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
CID 70138858
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea
CID 56827083
acetyl 2-acetamido-4-fluoro-5-(4-methylpiperazin-1-yl)benzoate
CID 59743257
N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 137376332
N-(2-fluorophenyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 46345531
N-[2-cyano-3-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 143078875

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide?
The IUPAC name of 7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide (CID 163659369) is 7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide.
What is the SMILES notation for 7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide?
The canonical SMILES for 7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide is [H]/N=C1/C(C(=O)NN)=CN2C3=C(OCC24CC4)C(N2CCN(C)CC2)=C(F)CC31.
What is the InChIKey of 7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide?
The InChIKey is ITBAWEOWXVVAJS-KGENOOAVSA-N. The full InChI is InChI=1S/C19H25FN6O2/c1-24-4-6-25(7-5-24)16-13(20)8-11-14(21)12(18(27)23-22)9-26-15(11)17(16)28-10-19(26)2-3-19/h9,11,21H,2-8,10,22H2,1H3,(H,23,27)/b21-14+.
What are the key properties of 7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide?
7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide has a molecular weight of 388.45 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-10-imino-6-(4-methylpiperazin-1-yl)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,11-triene-2,1'-cyclopropane]-11-carbohydrazide is sourced from PubChem (CID 163659369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).