(3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

C25H21F2N3O5 — CID 54713673

IUPAC(3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](Cc3ccccc3)CO[C@H]1C2
InChIInChI=1S/C25H21F2N3O5/c26-16-7-6-15(19(27)9-16)10-28-24(33)18-11-29-12-20-30(25(34)21(29)23(32)22(18)31)17(13-35-20)8-14-4-2-1-3-5-14/h1-7,9,11,17,20,32H,8,10,12-13H2,(H,28,33)/t17-,20+/m1/s1
InChIKeyOYVUESVXZTUFFS-XLIONFOSSA-N
MW481.46 g/mol
LogP2.19
Rot. Bonds5

About (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

(3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (PubChem CID 54713673) has the molecular formula C25H21F2N3O5 and a molecular weight of 481.46 g/mol. Its IUPAC name is (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.

Molecular Properties

Compound Name(3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
PubChem CID54713673
Molecular FormulaC25H21F2N3O5
Molecular Weight481.46 g/mol
Exact Mass481.14
IUPAC Name(3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](Cc3ccccc3)CO[C@H]1C2
InChIInChI=1S/C25H21F2N3O5/c26-16-7-6-15(19(27)9-16)10-28-24(33)18-11-29-12-20-30(25(34)21(29)23(32)22(18)31)17(13-35-20)8-14-4-2-1-3-5-14/h1-7,9,11,17,20,32H,8,10,12-13H2,(H,28,33)/t17-,20+/m1/s1
InChIKeyOYVUESVXZTUFFS-XLIONFOSSA-N
XLogP2.19
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The IUPAC name of (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (CID 54713673) is (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.
What is the SMILES notation for (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The canonical SMILES for (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](Cc3ccccc3)CO[C@H]1C2.
What is the InChIKey of (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The InChIKey is OYVUESVXZTUFFS-XLIONFOSSA-N. The full InChI is InChI=1S/C25H21F2N3O5/c26-16-7-6-15(19(27)9-16)10-28-24(33)18-11-29-12-20-30(25(34)21(29)23(32)22(18)31)17(13-35-20)8-14-4-2-1-3-5-14/h1-7,9,11,17,20,32H,8,10,12-13H2,(H,28,33)/t17-,20+/m1/s1.
What are the key properties of (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
(3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is sourced from PubChem (CID 54713673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).