2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide

C27H24F2N2O3 — CID 93120879

IUPAC2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3ccc(F)cc3F)cc2CN([C@H]2CCCc3ccccc32)C1=O
InChIInChI=1S/C27H24F2N2O3/c1-16-27(33)31(24-8-4-6-17-5-2-3-7-21(17)24)15-18-13-20(10-12-25(18)34-16)30-26(32)22-11-9-19(28)14-23(22)29/h2-3,5,7,9-14,16,24H,4,6,8,15H2,1H3,(H,30,32)/t16-,24+/m1/s1
InChIKeyKZDFZNWVDDRPQZ-GYCJOSAFSA-N
MW462.50 g/mol
LogP5.40
Rot. Bonds3

About 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide

2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93120879) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide
PubChem CID93120879
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3ccc(F)cc3F)cc2CN([C@H]2CCCc3ccccc32)C1=O
InChIInChI=1S/C27H24F2N2O3/c1-16-27(33)31(24-8-4-6-17-5-2-3-7-21(17)24)15-18-13-20(10-12-25(18)34-16)30-26(32)22-11-9-19(28)14-23(22)29/h2-3,5,7,9-14,16,24H,4,6,8,15H2,1H3,(H,30,32)/t16-,24+/m1/s1
InChIKeyKZDFZNWVDDRPQZ-GYCJOSAFSA-N
XLogP5.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide?
The IUPAC name of 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93120879) is 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide is C[C@H]1Oc2ccc(NC(=O)c3ccc(F)cc3F)cc2CN([C@H]2CCCc3ccccc32)C1=O.
What is the InChIKey of 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide?
The InChIKey is KZDFZNWVDDRPQZ-GYCJOSAFSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-16-27(33)31(24-8-4-6-17-5-2-3-7-21(17)24)15-18-13-20(10-12-25(18)34-16)30-26(32)22-11-9-19(28)14-23(22)29/h2-3,5,7,9-14,16,24H,4,6,8,15H2,1H3,(H,30,32)/t16-,24+/m1/s1.
What are the key properties of 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide?
2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 462.50 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93120879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).