7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C18H20F2N4O4S — CID 136665760

IUPAC7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C18H20F2N4O4S/c19-14-2-1-12(11-15(14)20)29(26,27)24-5-3-13-16(4-6-24)21-18(22-17(13)25)23-7-9-28-10-8-23/h1-2,11H,3-10H2,(H,21,22,25)
InChIKeyJOLYVQNYLIPEFH-UHFFFAOYSA-N
MW426.45 g/mol
LogP0.67
Rot. Bonds3

About 7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665760) has the molecular formula C18H20F2N4O4S and a molecular weight of 426.45 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665760
Molecular FormulaC18H20F2N4O4S
Molecular Weight426.45 g/mol
Exact Mass426.12
IUPAC Name7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C18H20F2N4O4S/c19-14-2-1-12(11-15(14)20)29(26,27)24-5-3-13-16(4-6-24)21-18(22-17(13)25)23-7-9-28-10-8-23/h1-2,11H,3-10H2,(H,21,22,25)
InChIKeyJOLYVQNYLIPEFH-UHFFFAOYSA-N
XLogP0.67
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3,4-difluorophenyl)sulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97404887
4-cyclopropylidene-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 121187202
4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072812
7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136735468
4-[6-(4-fluorophenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 42787909
3,4-difluoro-N-(3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 22203318
5-[7-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 59244229
(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanamine
CID 28716694
5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 59244646
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 42785919
4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine
CID 163403532

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665760) is 7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCOCC2)nc2c1CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2.
What is the InChIKey of 7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is JOLYVQNYLIPEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O4S/c19-14-2-1-12(11-15(14)20)29(26,27)24-5-3-13-16(4-6-24)21-18(22-17(13)25)23-7-9-28-10-8-23/h1-2,11H,3-10H2,(H,21,22,25).
What are the key properties of 7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 426.45 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).