2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one

C23H23N5O5 — CID 91947103

IUPAC2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCn1c(C2CCCN(C(=O)C3(C)Oc4cc([N+](=O)[O-])ccc4NC3=O)C2)nc2ccccc21
InChIInChI=1S/C23H23N5O5/c1-23(21(29)25-17-10-9-15(28(31)32)12-19(17)33-23)22(30)27-11-5-6-14(13-27)20-24-16-7-3-4-8-18(16)26(20)2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3,(H,25,29)
InChIKeyKEBNVCIJZCSXPO-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.98
Rot. Bonds3

About 2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one

2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 91947103) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID91947103
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCn1c(C2CCCN(C(=O)C3(C)Oc4cc([N+](=O)[O-])ccc4NC3=O)C2)nc2ccccc21
InChIInChI=1S/C23H23N5O5/c1-23(21(29)25-17-10-9-15(28(31)32)12-19(17)33-23)22(30)27-11-5-6-14(13-27)20-24-16-7-3-4-8-18(16)26(20)2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3,(H,25,29)
InChIKeyKEBNVCIJZCSXPO-UHFFFAOYSA-N
XLogP2.98
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one (CID 91947103) is 2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one is Cn1c(C2CCCN(C(=O)C3(C)Oc4cc([N+](=O)[O-])ccc4NC3=O)C2)nc2ccccc21.
What is the InChIKey of 2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is KEBNVCIJZCSXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-23(21(29)25-17-10-9-15(28(31)32)12-19(17)33-23)22(30)27-11-5-6-14(13-27)20-24-16-7-3-4-8-18(16)26(20)2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3,(H,25,29).
What are the key properties of 2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one?
2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 449.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 91947103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).