3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C14H11ClIN3O2 — CID 103313864

IUPAC3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1n1cnc(Cl)c(I)c1=O
InChIInChI=1S/C14H11ClIN3O2/c15-12-11(16)14(21)19(7-17-12)10-6-5-8-3-1-2-4-9(8)18-13(10)20/h1-4,7,10H,5-6H2,(H,18,20)
InChIKeyXHHKXVXDOUFZIQ-UHFFFAOYSA-N
MW415.62 g/mol
LogP2.63
Rot. Bonds1

About 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313864) has the molecular formula C14H11ClIN3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313864
Molecular FormulaC14H11ClIN3O2
Molecular Weight415.62 g/mol
Exact Mass414.96
IUPAC Name3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1n1cnc(Cl)c(I)c1=O
InChIInChI=1S/C14H11ClIN3O2/c15-12-11(16)14(21)19(7-17-12)10-6-5-8-3-1-2-4-9(8)18-13(10)20/h1-4,7,10H,5-6H2,(H,18,20)
InChIKeyXHHKXVXDOUFZIQ-UHFFFAOYSA-N
XLogP2.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313864) is 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1n1cnc(Cl)c(I)c1=O.
What is the InChIKey of 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is XHHKXVXDOUFZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClIN3O2/c15-12-11(16)14(21)19(7-17-12)10-6-5-8-3-1-2-4-9(8)18-13(10)20/h1-4,7,10H,5-6H2,(H,18,20).
What are the key properties of 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 415.62 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).