(5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C13H11F2NO — CID 130317445

IUPAC(5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC#CC[C@H]1CCC(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C13H11F2NO/c1-2-3-8-4-5-12(17)16-13-10(8)6-9(14)7-11(13)15/h1,6-8H,3-5H2,(H,16,17)/t8-/m0/s1
InChIKeyDLRFWHWEYIINJP-QMMMGPOBSA-N
MW235.23 g/mol
LogP2.80
Rot. Bonds1

About (5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 130317445) has the molecular formula C13H11F2NO and a molecular weight of 235.23 g/mol. Its IUPAC name is (5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID130317445
Molecular FormulaC13H11F2NO
Molecular Weight235.23 g/mol
Exact Mass235.08
IUPAC Name(5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC#CC[C@H]1CCC(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C13H11F2NO/c1-2-3-8-4-5-12(17)16-13-10(8)6-9(14)7-11(13)15/h1,6-8H,3-5H2,(H,16,17)/t8-/m0/s1
InChIKeyDLRFWHWEYIINJP-QMMMGPOBSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 130317445) is (5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is C#CC[C@H]1CCC(=O)Nc2c(F)cc(F)cc21.
What is the InChIKey of (5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is DLRFWHWEYIINJP-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11F2NO/c1-2-3-8-4-5-12(17)16-13-10(8)6-9(14)7-11(13)15/h1,6-8H,3-5H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 235.23 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 130317445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).