(7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C28H25F2N5O4 — CID 130255581

IUPAC(7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1CCOC2Cn3cc(-c4n[nH]c(Cc5ccc(F)cc5F)n4)c(=O)c(OCc4ccccc4)c3C(=O)N21
InChIInChI=1S/C28H25F2N5O4/c1-16-9-10-38-23-14-34-13-20(27-31-22(32-33-27)11-18-7-8-19(29)12-21(18)30)25(36)26(24(34)28(37)35(16)23)39-15-17-5-3-2-4-6-17/h2-8,12-13,16,23H,9-11,14-15H2,1H3,(H,31,32,33)/t16-,23?/m1/s1
InChIKeyWYEGBOSSQJDFAU-ADRQNKRLSA-N
MW533.54 g/mol
LogP3.67
Rot. Bonds6

About (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 130255581) has the molecular formula C28H25F2N5O4 and a molecular weight of 533.54 g/mol. Its IUPAC name is (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID130255581
Molecular FormulaC28H25F2N5O4
Molecular Weight533.54 g/mol
Exact Mass533.19
IUPAC Name(7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1CCOC2Cn3cc(-c4n[nH]c(Cc5ccc(F)cc5F)n4)c(=O)c(OCc4ccccc4)c3C(=O)N21
InChIInChI=1S/C28H25F2N5O4/c1-16-9-10-38-23-14-34-13-20(27-31-22(32-33-27)11-18-7-8-19(29)12-21(18)30)25(36)26(24(34)28(37)35(16)23)39-15-17-5-3-2-4-6-17/h2-8,12-13,16,23H,9-11,14-15H2,1H3,(H,31,32,33)/t16-,23?/m1/s1
InChIKeyWYEGBOSSQJDFAU-ADRQNKRLSA-N
XLogP3.67
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

(3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255460
(7R)-7,13-dimethyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 122693673
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 76737494
(7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 144892111
(3R,6R)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 129138183
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66594359
(7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594316
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-(phenylmethoxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67493971
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(3S,7S)-4-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 67493836
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015

Frequently Asked Questions

What is the IUPAC name of (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 130255581) is (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C[C@@H]1CCOC2Cn3cc(-c4n[nH]c(Cc5ccc(F)cc5F)n4)c(=O)c(OCc4ccccc4)c3C(=O)N21.
What is the InChIKey of (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is WYEGBOSSQJDFAU-ADRQNKRLSA-N. The full InChI is InChI=1S/C28H25F2N5O4/c1-16-9-10-38-23-14-34-13-20(27-31-22(32-33-27)11-18-7-8-19(29)12-21(18)30)25(36)26(24(34)28(37)35(16)23)39-15-17-5-3-2-4-6-17/h2-8,12-13,16,23H,9-11,14-15H2,1H3,(H,31,32,33)/t16-,23?/m1/s1.
What are the key properties of (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 533.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 130255581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).