4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol

C25H29FN6O3 — CID 176571063

IUPAC4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol
SMILESC=C(O)C(C)O.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C21H21FN6O.C4H8O2/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29;1-3(5)4(2)6/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29);4-6H,1H2,2H3
InChIKeyXHNDKGCCVDFSNG-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.98
Rot. Bonds3

About 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol

4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol (PubChem CID 176571063) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol.

Molecular Properties

Compound Name4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol
PubChem CID176571063
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol
SMILESC=C(O)C(C)O.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C21H21FN6O.C4H8O2/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29;1-3(5)4(2)6/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29);4-6H,1H2,2H3
InChIKeyXHNDKGCCVDFSNG-UHFFFAOYSA-N
XLogP2.98
TPSA134.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol?
The IUPAC name of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol (CID 176571063) is 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol.
What is the SMILES notation for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol?
The canonical SMILES for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol is C=C(O)C(C)O.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol?
The InChIKey is XHNDKGCCVDFSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O.C4H8O2/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29;1-3(5)4(2)6/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29);4-6H,1H2,2H3.
What are the key properties of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol?
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol has a molecular weight of 480.54 g/mol, XLogP of 2.98, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol is sourced from PubChem (CID 176571063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).