6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one

C23H29NO3 — CID 155566691

IUPAC6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one
SMILESCCCCCn1c(=O)oc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C23H29NO3/c1-2-3-4-7-24-19-6-5-18(11-20(19)27-22(24)26)21(25)23-12-15-8-16(13-23)10-17(9-15)14-23/h5-6,11,15-17H,2-4,7-10,12-14H2,1H3
InChIKeyAUCQYZKPNJCIOR-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.18
Rot. Bonds6

About 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one

6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one (PubChem CID 155566691) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one
PubChem CID155566691
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one
SMILESCCCCCn1c(=O)oc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C23H29NO3/c1-2-3-4-7-24-19-6-5-18(11-20(19)27-22(24)26)21(25)23-12-15-8-16(13-23)10-17(9-15)14-23/h5-6,11,15-17H,2-4,7-10,12-14H2,1H3
InChIKeyAUCQYZKPNJCIOR-UHFFFAOYSA-N
XLogP5.18
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one (CID 155566691) is 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one is CCCCCn1c(=O)oc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21.
What is the InChIKey of 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one?
The InChIKey is AUCQYZKPNJCIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-2-3-4-7-24-19-6-5-18(11-20(19)27-22(24)26)21(25)23-12-15-8-16(13-23)10-17(9-15)14-23/h5-6,11,15-17H,2-4,7-10,12-14H2,1H3.
What are the key properties of 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one?
6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one has a molecular weight of 367.49 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(adamantane-1-carbonyl)-3-pentyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 155566691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).