1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one

C21H13F4N3O — CID 159400397

IUPAC1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C21H13F4N3O/c22-15-18(16(23)20(25)28-19(15)24)27-21-14(29)10-12-8-4-5-9-13(12)17(26-21)11-6-2-1-3-7-11/h1-9,21H,10H2,(H,27,28)
InChIKeyLNGMVBLGZFOZQP-UHFFFAOYSA-N
MW399.35 g/mol
LogP4.04
Rot. Bonds3

About 1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one

1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159400397) has the molecular formula C21H13F4N3O and a molecular weight of 399.35 g/mol. Its IUPAC name is 1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one
PubChem CID159400397
Molecular FormulaC21H13F4N3O
Molecular Weight399.35 g/mol
Exact Mass399.10
IUPAC Name1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C21H13F4N3O/c22-15-18(16(23)20(25)28-19(15)24)27-21-14(29)10-12-8-4-5-9-13(12)17(26-21)11-6-2-1-3-7-11/h1-9,21H,10H2,(H,27,28)
InChIKeyLNGMVBLGZFOZQP-UHFFFAOYSA-N
XLogP4.04
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one (CID 159400397) is 1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1c(F)c(F)nc(F)c1F.
What is the InChIKey of 1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is LNGMVBLGZFOZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O/c22-15-18(16(23)20(25)28-19(15)24)27-21-14(29)10-12-8-4-5-9-13(12)17(26-21)11-6-2-1-3-7-11/h1-9,21H,10H2,(H,27,28).
What are the key properties of 1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one?
1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 399.35 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159400397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).