N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide

C23H19BrN2O4 — CID 175532309

IUPACN-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)COc2ccc(Br)cc21
InChIInChI=1S/C23H19BrN2O4/c1-26-20-13-16(24)10-11-21(20)29-14-19(23(26)28)25-22(27)15-6-5-9-18(12-15)30-17-7-3-2-4-8-17/h2-13,19H,14H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyDVUPBNQXJMUIIV-IBGZPJMESA-N
MW467.32 g/mol
LogP4.40
Rot. Bonds4

About N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide

N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide (PubChem CID 175532309) has the molecular formula C23H19BrN2O4 and a molecular weight of 467.32 g/mol. Its IUPAC name is N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide
PubChem CID175532309
Molecular FormulaC23H19BrN2O4
Molecular Weight467.32 g/mol
Exact Mass466.05
IUPAC NameN-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)COc2ccc(Br)cc21
InChIInChI=1S/C23H19BrN2O4/c1-26-20-13-16(24)10-11-21(20)29-14-19(23(26)28)25-22(27)15-6-5-9-18(12-15)30-17-7-3-2-4-8-17/h2-13,19H,14H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyDVUPBNQXJMUIIV-IBGZPJMESA-N
XLogP4.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide?
The IUPAC name of N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide (CID 175532309) is N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide.
What is the SMILES notation for N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide?
The canonical SMILES for N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide is CN1C(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)COc2ccc(Br)cc21.
What is the InChIKey of N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide?
The InChIKey is DVUPBNQXJMUIIV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19BrN2O4/c1-26-20-13-16(24)10-11-21(20)29-14-19(23(26)28)25-22(27)15-6-5-9-18(12-15)30-17-7-3-2-4-8-17/h2-13,19H,14H2,1H3,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide?
N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide has a molecular weight of 467.32 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide is sourced from PubChem (CID 175532309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).