(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen

C46H52FN7O7S — CID 177155125

IUPAC(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen
SMILESC[C@@H]1C[C@@H]1c1noc(=O)[nH]1.Cc1cc(-n2c(N3CC(c4cccc(S(C)(=O)=O)c4)C3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4[nH]2)[C@@H]3C)cc(C)c1F.[H][H]
InChIInChI=1S/C40H42FN5O5S.C6H8N2O2.H2/c1-23-16-31(17-24(2)36(23)41)46-38(47)33-10-13-45(39(48)35-20-29-18-28(8-9-34(29)42-35)26-11-14-51-15-12-26)25(3)37(33)43-40(46)44-21-30(22-44)27-6-5-7-32(19-27)52(4,49)50;1-3-2-4(3)5-7-6(9)10-8-5;/h5-9,16-20,25-26,30,42H,10-15,21-22H2,1-4H3;3-4H,2H2,1H3,(H,7,8,9);1H/t25-;3-,4+;/m11./s1
InChIKeyOKIQKYZUPPTHAY-OUHPYTPXSA-N
MW866.03 g/mol
LogP6.86
Rot. Bonds7

About (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen

(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen (PubChem CID 177155125) has the molecular formula C46H52FN7O7S and a molecular weight of 866.03 g/mol. Its IUPAC name is (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen.

Molecular Properties

Compound Name(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen
PubChem CID177155125
Molecular FormulaC46H52FN7O7S
Molecular Weight866.03 g/mol
Exact Mass865.36
IUPAC Name(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen
SMILESC[C@@H]1C[C@@H]1c1noc(=O)[nH]1.Cc1cc(-n2c(N3CC(c4cccc(S(C)(=O)=O)c4)C3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4[nH]2)[C@@H]3C)cc(C)c1F.[H][H]
InChIInChI=1S/C40H42FN5O5S.C6H8N2O2.H2/c1-23-16-31(17-24(2)36(23)41)46-38(47)33-10-13-45(39(48)35-20-29-18-28(8-9-34(29)42-35)26-11-14-51-15-12-26)25(3)37(33)43-40(46)44-21-30(22-44)27-6-5-7-32(19-27)52(4,49)50;1-3-2-4(3)5-7-6(9)10-8-5;/h5-9,16-20,25-26,30,42H,10-15,21-22H2,1-4H3;3-4H,2H2,1H3,(H,7,8,9);1H/t25-;3-,4+;/m11./s1
InChIKeyOKIQKYZUPPTHAY-OUHPYTPXSA-N
XLogP6.86
TPSA176.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.03
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen?
The IUPAC name of (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen (CID 177155125) is (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen.
What is the SMILES notation for (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen?
The canonical SMILES for (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen is C[C@@H]1C[C@@H]1c1noc(=O)[nH]1.Cc1cc(-n2c(N3CC(c4cccc(S(C)(=O)=O)c4)C3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4[nH]2)[C@@H]3C)cc(C)c1F.[H][H].
What is the InChIKey of (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen?
The InChIKey is OKIQKYZUPPTHAY-OUHPYTPXSA-N. The full InChI is InChI=1S/C40H42FN5O5S.C6H8N2O2.H2/c1-23-16-31(17-24(2)36(23)41)46-38(47)33-10-13-45(39(48)35-20-29-18-28(8-9-34(29)42-35)26-11-14-51-15-12-26)25(3)37(33)43-40(46)44-21-30(22-44)27-6-5-7-32(19-27)52(4,49)50;1-3-2-4(3)5-7-6(9)10-8-5;/h5-9,16-20,25-26,30,42H,10-15,21-22H2,1-4H3;3-4H,2H2,1H3,(H,7,8,9);1H/t25-;3-,4+;/m11./s1.
What are the key properties of (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen?
(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen has a molecular weight of 866.03 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-7-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one;molecular hydrogen is sourced from PubChem (CID 177155125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).