N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide

C25H28FN5O4 — CID 146473732

IUPACN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cccc4[nH]cnc34)c(N3CCOCC3)cc2C1=O
InChIInChI=1S/C25H28FN5O4/c1-25(2,34)21(26)13-31-12-15-10-19(20(11-17(15)24(31)33)30-6-8-35-9-7-30)29-23(32)16-4-3-5-18-22(16)28-14-27-18/h3-5,10-11,14,21,34H,6-9,12-13H2,1-2H3,(H,27,28)(H,29,32)/t21-/m1/s1
InChIKeyDNACBTBSLGRRPZ-OAQYLSRUSA-N
MW481.53 g/mol
LogP2.72
Rot. Bonds6

About N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 146473732) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide
PubChem CID146473732
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cccc4[nH]cnc34)c(N3CCOCC3)cc2C1=O
InChIInChI=1S/C25H28FN5O4/c1-25(2,34)21(26)13-31-12-15-10-19(20(11-17(15)24(31)33)30-6-8-35-9-7-30)29-23(32)16-4-3-5-18-22(16)28-14-27-18/h3-5,10-11,14,21,34H,6-9,12-13H2,1-2H3,(H,27,28)(H,29,32)/t21-/m1/s1
InChIKeyDNACBTBSLGRRPZ-OAQYLSRUSA-N
XLogP2.72
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide (CID 146473732) is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cccc4[nH]cnc34)c(N3CCOCC3)cc2C1=O.
What is the InChIKey of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is DNACBTBSLGRRPZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-25(2,34)21(26)13-31-12-15-10-19(20(11-17(15)24(31)33)30-6-8-35-9-7-30)29-23(32)16-4-3-5-18-22(16)28-14-27-18/h3-5,10-11,14,21,34H,6-9,12-13H2,1-2H3,(H,27,28)(H,29,32)/t21-/m1/s1.
What are the key properties of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide?
N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 146473732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).