4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one

C24H35NO3 — CID 68912783

IUPAC4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one
SMILESCCCCCC1CC2CC[C@@H](C1)C2C[C@@H](O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C24H35NO3/c1-2-3-4-7-17-12-18-10-11-19(13-17)21(18)14-20(26)15-25-22-8-5-6-9-23(22)28-16-24(25)27/h5-6,8-9,17-21,26H,2-4,7,10-16H2,1H3/t17?,18-,19?,20+,21?/m0/s1
InChIKeyROZHCBMQKZYZMM-FTTSTGDASA-N
MW385.55 g/mol
LogP4.80
Rot. Bonds8

About 4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one

4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one (PubChem CID 68912783) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one
PubChem CID68912783
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one
SMILESCCCCCC1CC2CC[C@@H](C1)C2C[C@@H](O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C24H35NO3/c1-2-3-4-7-17-12-18-10-11-19(13-17)21(18)14-20(26)15-25-22-8-5-6-9-23(22)28-16-24(25)27/h5-6,8-9,17-21,26H,2-4,7,10-16H2,1H3/t17?,18-,19?,20+,21?/m0/s1
InChIKeyROZHCBMQKZYZMM-FTTSTGDASA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one (CID 68912783) is 4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one is CCCCCC1CC2CC[C@@H](C1)C2C[C@@H](O)CN1C(=O)COc2ccccc21.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one?
The InChIKey is ROZHCBMQKZYZMM-FTTSTGDASA-N. The full InChI is InChI=1S/C24H35NO3/c1-2-3-4-7-17-12-18-10-11-19(13-17)21(18)14-20(26)15-25-22-8-5-6-9-23(22)28-16-24(25)27/h5-6,8-9,17-21,26H,2-4,7,10-16H2,1H3/t17?,18-,19?,20+,21?/m0/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one?
4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one has a molecular weight of 385.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 68912783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).