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

C19H16FN3O3 — CID 151599235

IUPAC5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine
SMILESCOc1cc(OC)nc(N2Cc3ccccc3Oc3cc(F)ccc32)n1
InChIInChI=1S/C19H16FN3O3/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
InChIKeyQKDAPLFTPOQVHQ-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.08
Rot. Bonds3

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

5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine (PubChem CID 151599235) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine
PubChem CID151599235
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine
SMILESCOc1cc(OC)nc(N2Cc3ccccc3Oc3cc(F)ccc32)n1
InChIInChI=1S/C19H16FN3O3/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
InChIKeyQKDAPLFTPOQVHQ-UHFFFAOYSA-N
XLogP4.08
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine
CID 151110936
1-(4-methoxy-6-methylpyrimidin-2-yl)-2,3-dihydroindole
CID 43817662
11-methyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 102106575
7-fluoro-4-(4-fluorophenyl)-10-methyl-5H-furo[3,4-b][1,4]benzodiazepine-1,3-dione
CID 11371273
4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one
CID 53335526
5-iodo-6H-benzo[b][1,4]benzoxazepine
CID 142383988
2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide
CID 139702382
6-fluoro-3-(2-methoxyphenyl)-2,4-dihydro-1,3-benzoxazine
CID 712131
4-(4-fluoro-2-methoxyphenyl)morpholine-2,6-dione
CID 63789775
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile
CID 63669558
4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one
CID 71793874
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone
CID 126779738

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine?
The IUPAC name of 5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine (CID 151599235) is 5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine?
The canonical SMILES for 5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine is COc1cc(OC)nc(N2Cc3ccccc3Oc3cc(F)ccc32)n1.
What is the InChIKey of 5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine?
The InChIKey is QKDAPLFTPOQVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/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-fluoro-6H-benzo[b][1,4]benzoxazepine?
5-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-6H-benzo[b][1,4]benzoxazepine has a molecular weight of 353.35 g/mol, XLogP of 4.08, 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-fluoro-6H-benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 151599235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).