5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine

C19H16IN3O3 — CID 151110936

IUPAC5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine
SMILESCOc1cc(OC)nc(N2Cc3ccccc3Oc3cc(I)ccc32)n1
InChIInChI=1S/C19H16IN3O3/c1-24-17-10-18(25-2)22-19(21-17)23-11-12-5-3-4-6-15(12)26-16-9-13(20)7-8-14(16)23/h3-10H,11H2,1-2H3
InChIKeyMQCNORZAWRIKOW-UHFFFAOYSA-N
MW461.26 g/mol
LogP4.54
Rot. Bonds3

About 5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine

5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine (PubChem CID 151110936) has the molecular formula C19H16IN3O3 and a molecular weight of 461.26 g/mol. Its IUPAC name is 5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine
PubChem CID151110936
Molecular FormulaC19H16IN3O3
Molecular Weight461.26 g/mol
Exact Mass461.02
IUPAC Name5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine
SMILESCOc1cc(OC)nc(N2Cc3ccccc3Oc3cc(I)ccc32)n1
InChIInChI=1S/C19H16IN3O3/c1-24-17-10-18(25-2)22-19(21-17)23-11-12-5-3-4-6-15(12)26-16-9-13(20)7-8-14(16)23/h3-10H,11H2,1-2H3
InChIKeyMQCNORZAWRIKOW-UHFFFAOYSA-N
XLogP4.54
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine
CID 151599235
1-(4-methoxy-6-methylpyrimidin-2-yl)-2,3-dihydroindole
CID 43817662
5-iodo-6H-benzo[b][1,4]benzoxazepine
CID 142383988
11-methyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 102106575
10-(3,5-dimethylphenyl)-3-iodophenoxazine
CID 145383930
2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide
CID 139702382
1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-one
CID 115354867
3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
CID 134218281
4-methoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3,5-triazin-2-amine
CID 80837205
3-naphthalen-1-yl-4H-1,3-benzoxazin-2-one
CID 67533600
anthracene;9H-xanthene
CID 141402821
1-(4,6-dimethoxypyrimidin-2-yl)-3-methylazetidin-3-ol
CID 115355462

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine?
The IUPAC name of 5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine (CID 151110936) is 5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine?
The canonical SMILES for 5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine is COc1cc(OC)nc(N2Cc3ccccc3Oc3cc(I)ccc32)n1.
What is the InChIKey of 5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine?
The InChIKey is MQCNORZAWRIKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN3O3/c1-24-17-10-18(25-2)22-19(21-17)23-11-12-5-3-4-6-15(12)26-16-9-13(20)7-8-14(16)23/h3-10H,11H2,1-2H3.
What are the key properties of 5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine?
5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine has a molecular weight of 461.26 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 151110936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).