7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C15H15F2N3O3S — CID 97404887

IUPAC7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ncnc2c1CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C15H15F2N3O3S/c1-23-15-11-4-6-20(7-5-14(11)18-9-19-15)24(21,22)10-2-3-12(16)13(17)8-10/h2-3,8-9H,4-7H2,1H3
InChIKeyKBLPAOJDFONRGJ-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.55
Rot. Bonds3

About 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97404887) has the molecular formula C15H15F2N3O3S and a molecular weight of 355.37 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97404887
Molecular FormulaC15H15F2N3O3S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC Name7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ncnc2c1CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C15H15F2N3O3S/c1-23-15-11-4-6-20(7-5-14(11)18-9-19-15)24(21,22)10-2-3-12(16)13(17)8-10/h2-3,8-9H,4-7H2,1H3
InChIKeyKBLPAOJDFONRGJ-UHFFFAOYSA-N
XLogP1.55
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine with MolForge

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Related Compounds

4-cyclopropylidene-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 121187202
7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665760
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4828425
1-(3,4-difluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3700743
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147289
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
3-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334502
1-(3,4-difluorophenyl)sulfonyl-4-[3-(4-fluorophenoxy)propyl]piperazine
CID 27634956

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97404887) is 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is COc1ncnc2c1CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2.
What is the InChIKey of 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is KBLPAOJDFONRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3S/c1-23-15-11-4-6-20(7-5-14(11)18-9-19-15)24(21,22)10-2-3-12(16)13(17)8-10/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 355.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97404887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).