(10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C28H26F4N4O4 — CID 164928596

IUPAC(10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESC[C@@H]1C[C@H](F)[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
InChIInChI=1S/C28H26F4N4O4/c1-15-8-21(30)16(2)34-14-36(15)35-12-20(27(38)33-11-19-22(31)9-18(29)10-23(19)32)25(37)26(24(35)28(34)39)40-13-17-6-4-3-5-7-17/h3-7,9-10,12,15-16,21H,8,11,13-14H2,1-2H3,(H,33,38)/t15-,16+,21+/m1/s1
InChIKeyWNLCSOJOTJMVBL-XFQAVAEZSA-N
MW558.53 g/mol
LogP3.64
Rot. Bonds6

About (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 164928596) has the molecular formula C28H26F4N4O4 and a molecular weight of 558.53 g/mol. Its IUPAC name is (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name(10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
PubChem CID164928596
Molecular FormulaC28H26F4N4O4
Molecular Weight558.53 g/mol
Exact Mass558.19
IUPAC Name(10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESC[C@@H]1C[C@H](F)[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
InChIInChI=1S/C28H26F4N4O4/c1-15-8-21(30)16(2)34-14-36(15)35-12-20(27(38)33-11-19-22(31)9-18(29)10-23(19)32)25(37)26(24(35)28(34)39)40-13-17-6-4-3-5-7-17/h3-7,9-10,12,15-16,21H,8,11,13-14H2,1-2H3,(H,33,38)/t15-,16+,21+/m1/s1
InChIKeyWNLCSOJOTJMVBL-XFQAVAEZSA-N
XLogP3.64
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide with MolForge

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Related Compounds

(10S,11R,13R)-10,11,13-trimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170230888
(10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928532
(10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928552
(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170308740
14-benzyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164590386
(1R,10S,11S,13R)-11-fluoro-13-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235274
(10S,11S,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-11-fluoro-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169025897
N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-13-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 175768900
(1S,10S)-12,12-difluoro-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145548
(1R,10S,11R,13S)-11-hydroxy-13-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235125
(1R,10S,11R,13R)-11-hydroxy-13-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235118
(11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 90328177

Frequently Asked Questions

What is the IUPAC name of (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The IUPAC name of (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 164928596) is (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.
What is the SMILES notation for (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The canonical SMILES for (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is C[C@@H]1C[C@H](F)[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.
What is the InChIKey of (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The InChIKey is WNLCSOJOTJMVBL-XFQAVAEZSA-N. The full InChI is InChI=1S/C28H26F4N4O4/c1-15-8-21(30)16(2)34-14-36(15)35-12-20(27(38)33-11-19-22(31)9-18(29)10-23(19)32)25(37)26(24(35)28(34)39)40-13-17-6-4-3-5-7-17/h3-7,9-10,12,15-16,21H,8,11,13-14H2,1-2H3,(H,33,38)/t15-,16+,21+/m1/s1.
What are the key properties of (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
(10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 558.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 164928596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).