(1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide

C23H23F3N4O5S — CID 170169694

IUPAC(1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
SMILESCC1S[C@]2(CC[C@H](C)N3C[C@H]2n2cc(C(N)=O)c(=O)c(O)c2C3=O)ON1Cc1c(F)cc(F)cc1F
InChIInChI=1S/C23H23F3N4O5S/c1-10-3-4-23(35-30(11(2)36-23)8-13-15(25)5-12(24)6-16(13)26)17-9-28(10)22(34)18-20(32)19(31)14(21(27)33)7-29(17)18/h5-7,10-11,17,32H,3-4,8-9H2,1-2H3,(H2,27,33)/t10-,11?,17+,23-/m0/s1
InChIKeyRNFDJSJYGHLAJO-VAKYWNDTSA-N
MW524.52 g/mol
LogP2.47
Rot. Bonds3

About (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide

(1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (PubChem CID 170169694) has the molecular formula C23H23F3N4O5S and a molecular weight of 524.52 g/mol. Its IUPAC name is (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.

Molecular Properties

Compound Name(1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
PubChem CID170169694
Molecular FormulaC23H23F3N4O5S
Molecular Weight524.52 g/mol
Exact Mass524.13
IUPAC Name(1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
SMILESCC1S[C@]2(CC[C@H](C)N3C[C@H]2n2cc(C(N)=O)c(=O)c(O)c2C3=O)ON1Cc1c(F)cc(F)cc1F
InChIInChI=1S/C23H23F3N4O5S/c1-10-3-4-23(35-30(11(2)36-23)8-13-15(25)5-12(24)6-16(13)26)17-9-28(10)22(34)18-20(32)19(31)14(21(27)33)7-29(17)18/h5-7,10-11,17,32H,3-4,8-9H2,1-2H3,(H2,27,33)/t10-,11?,17+,23-/m0/s1
InChIKeyRNFDJSJYGHLAJO-VAKYWNDTSA-N
XLogP2.47
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide with MolForge

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Related Compounds

(1'R,5S,10'S)-3-(dimethylamino)-6'-hydroxy-10'-methyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170169621
(1'R,5R,10'S)-6'-hydroxy-10'-methyl-2,5',8'-trioxo-3-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170169159
(1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-6'-hydroxy-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170169325
(1'R,4S,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-4,6'-dihydroxy-3,10'-dimethyl-5',8'-dioxospiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170168717
(1'R,5S,10'S)-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170170830
(1'R,5R,10'S)-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170169274
(1'R,5S,10'S)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170170084
(1'R,5S)-6'-hydroxy-3-methoxy-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170170255
(1R,10S,13S)-6-hydroxy-10-methyl-3'-methylsulfanyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314477
(1'R,5S,10'S)-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-3-propyl-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170169853
(1R,10S,13S)-3'-(difluoromethyl)-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314857
(4R,5R,10'S)-4,6'-dihydroxy-3-methoxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169236763

Frequently Asked Questions

What is the IUPAC name of (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?
The IUPAC name of (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (CID 170169694) is (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.
What is the SMILES notation for (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?
The canonical SMILES for (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is CC1S[C@]2(CC[C@H](C)N3C[C@H]2n2cc(C(N)=O)c(=O)c(O)c2C3=O)ON1Cc1c(F)cc(F)cc1F.
What is the InChIKey of (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?
The InChIKey is RNFDJSJYGHLAJO-VAKYWNDTSA-N. The full InChI is InChI=1S/C23H23F3N4O5S/c1-10-3-4-23(35-30(11(2)36-23)8-13-15(25)5-12(24)6-16(13)26)17-9-28(10)22(34)18-20(32)19(31)14(21(27)33)7-29(17)18/h5-7,10-11,17,32H,3-4,8-9H2,1-2H3,(H2,27,33)/t10-,11?,17+,23-/m0/s1.
What are the key properties of (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?
(1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide has a molecular weight of 524.52 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5S,10'S)-6'-hydroxy-3,10'-dimethyl-5',8'-dioxo-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-oxathiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is sourced from PubChem (CID 170169694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).