N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C23H26N4O3 — CID 91821558

IUPACN-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)NC(=O)CO2)c1nc2ccccc2n1C(C)C
InChIInChI=1S/C23H26N4O3/c1-13(2)21(22-25-16-7-5-6-8-18(16)27(22)14(3)4)26-23(29)15-9-10-19-17(11-15)24-20(28)12-30-19/h5-11,13-14,21H,12H2,1-4H3,(H,24,28)(H,26,29)
InChIKeyWCBRRZJUALNBOM-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.08
Rot. Bonds5

About N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 91821558) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID91821558
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)NC(=O)CO2)c1nc2ccccc2n1C(C)C
InChIInChI=1S/C23H26N4O3/c1-13(2)21(22-25-16-7-5-6-8-18(16)27(22)14(3)4)26-23(29)15-9-10-19-17(11-15)24-20(28)12-30-19/h5-11,13-14,21H,12H2,1-4H3,(H,24,28)(H,26,29)
InChIKeyWCBRRZJUALNBOM-UHFFFAOYSA-N
XLogP4.08
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 91821558) is N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CC(C)C(NC(=O)c1ccc2c(c1)NC(=O)CO2)c1nc2ccccc2n1C(C)C.
What is the InChIKey of N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is WCBRRZJUALNBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-13(2)21(22-25-16-7-5-6-8-18(16)27(22)14(3)4)26-23(29)15-9-10-19-17(11-15)24-20(28)12-30-19/h5-11,13-14,21H,12H2,1-4H3,(H,24,28)(H,26,29).
What are the key properties of N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 91821558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).