N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide

C27H32FN7O3 — CID 136599855

IUPACN-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide
SMILESC[C@H]1CO[C@@H](CN(C)C)CN1CC(=O)N(C)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C27H32FN7O3/c1-15-14-38-17(11-33(2)3)12-35(15)13-22(36)34(4)16-8-9-19-21(10-16)31-26(30-19)24-25(29)23-18(28)6-5-7-20(23)32-27(24)37/h5-10,15,17H,11-14H2,1-4H3,(H,30,31)(H3,29,32,37)/t15-,17-/m0/s1
InChIKeyCFEZWDMOKZMZID-RDJZCZTQSA-N
MW521.60 g/mol
LogP2.41
Rot. Bonds6

About N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide

N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide (PubChem CID 136599855) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide
PubChem CID136599855
Molecular FormulaC27H32FN7O3
Molecular Weight521.60 g/mol
Exact Mass521.26
IUPAC NameN-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide
SMILESC[C@H]1CO[C@@H](CN(C)C)CN1CC(=O)N(C)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C27H32FN7O3/c1-15-14-38-17(11-33(2)3)12-35(15)13-22(36)34(4)16-8-9-19-21(10-16)31-26(30-19)24-25(29)23-18(28)6-5-7-20(23)32-27(24)37/h5-10,15,17H,11-14H2,1-4H3,(H,30,31)(H3,29,32,37)/t15-,17-/m0/s1
InChIKeyCFEZWDMOKZMZID-RDJZCZTQSA-N
XLogP2.41
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide?
The IUPAC name of N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide (CID 136599855) is N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide is C[C@H]1CO[C@@H](CN(C)C)CN1CC(=O)N(C)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1.
What is the InChIKey of N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide?
The InChIKey is CFEZWDMOKZMZID-RDJZCZTQSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-15-14-38-17(11-33(2)3)12-35(15)13-22(36)34(4)16-8-9-19-21(10-16)31-26(30-19)24-25(29)23-18(28)6-5-7-20(23)32-27(24)37/h5-10,15,17H,11-14H2,1-4H3,(H,30,31)(H3,29,32,37)/t15-,17-/m0/s1.
What are the key properties of N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide?
N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide has a molecular weight of 521.60 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide is sourced from PubChem (CID 136599855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).