(2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione

C22H23NO5 — CID 40640287

IUPAC(2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione
SMILESCC[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C22H23NO5/c1-4-19-22(26)23(21(25)17-7-5-6-8-20(17)28-19)13-18(24)15-9-11-16(12-10-15)27-14(2)3/h5-12,14,19H,4,13H2,1-3H3/t19-/m0/s1
InChIKeyYAVKZNPYWNNPLG-IBGZPJMESA-N
MW381.43 g/mol
LogP3.50
Rot. Bonds6

About (2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione

(2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione (PubChem CID 40640287) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione.

Molecular Properties

Compound Name(2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione
PubChem CID40640287
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione
SMILESCC[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C22H23NO5/c1-4-19-22(26)23(21(25)17-7-5-6-8-20(17)28-19)13-18(24)15-9-11-16(12-10-15)27-14(2)3/h5-12,14,19H,4,13H2,1-3H3/t19-/m0/s1
InChIKeyYAVKZNPYWNNPLG-IBGZPJMESA-N
XLogP3.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione?
The IUPAC name of (2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione (CID 40640287) is (2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione.
What is the SMILES notation for (2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione?
The canonical SMILES for (2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione is CC[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of (2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione?
The InChIKey is YAVKZNPYWNNPLG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO5/c1-4-19-22(26)23(21(25)17-7-5-6-8-20(17)28-19)13-18(24)15-9-11-16(12-10-15)27-14(2)3/h5-12,14,19H,4,13H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione?
(2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione has a molecular weight of 381.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-4-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]-1,4-benzoxazepine-3,5-dione is sourced from PubChem (CID 40640287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).