N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide

C28H29FN2O5 — CID 93124255

IUPACN-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
SMILESCC[C@H]1Oc2ccc(NC(=O)c3c(OC)cccc3OC)cc2CN(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C28H29FN2O5/c1-4-22-28(33)31(15-14-18-8-10-20(29)11-9-18)17-19-16-21(12-13-23(19)36-22)30-27(32)26-24(34-2)6-5-7-25(26)35-3/h5-13,16,22H,4,14-15,17H2,1-3H3,(H,30,32)/t22-/m1/s1
InChIKeyCKBDMGXARYEYNR-JOCHJYFZSA-N
MW492.55 g/mol
LogP4.84
Rot. Bonds8

About N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide

N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide (PubChem CID 93124255) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
PubChem CID93124255
Molecular FormulaC28H29FN2O5
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC NameN-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
SMILESCC[C@H]1Oc2ccc(NC(=O)c3c(OC)cccc3OC)cc2CN(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C28H29FN2O5/c1-4-22-28(33)31(15-14-18-8-10-20(29)11-9-18)17-19-16-21(12-13-23(19)36-22)30-27(32)26-24(34-2)6-5-7-25(26)35-3/h5-13,16,22H,4,14-15,17H2,1-3H3,(H,30,32)/t22-/m1/s1
InChIKeyCKBDMGXARYEYNR-JOCHJYFZSA-N
XLogP4.84
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide (CID 93124255) is N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide is CC[C@H]1Oc2ccc(NC(=O)c3c(OC)cccc3OC)cc2CN(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
The InChIKey is CKBDMGXARYEYNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29FN2O5/c1-4-22-28(33)31(15-14-18-8-10-20(29)11-9-18)17-19-16-21(12-13-23(19)36-22)30-27(32)26-24(34-2)6-5-7-25(26)35-3/h5-13,16,22H,4,14-15,17H2,1-3H3,(H,30,32)/t22-/m1/s1.
What are the key properties of N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide has a molecular weight of 492.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 93124255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).