(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C22H23F2N3O5 — CID 66594369

IUPAC(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1
InChIInChI=1S/C22H23F2N3O5/c1-11(2)16-5-6-27-17(32-16)10-26-9-14(19(28)20(29)18(26)22(27)31)21(30)25-8-12-3-4-13(23)7-15(12)24/h3-4,7,9,11,16-17,29H,5-6,8,10H2,1-2H3,(H,25,30)/t16-,17-/m1/s1
InChIKeyFTOFWNMSVMMFCD-IAGOWNOFSA-N
MW447.44 g/mol
LogP1.99
Rot. Bonds4

About (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 66594369) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID66594369
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1
InChIInChI=1S/C22H23F2N3O5/c1-11(2)16-5-6-27-17(32-16)10-26-9-14(19(28)20(29)18(26)22(27)31)21(30)25-8-12-3-4-13(23)7-15(12)24/h3-4,7,9,11,16-17,29H,5-6,8,10H2,1-2H3,(H,25,30)/t16-,17-/m1/s1
InChIKeyFTOFWNMSVMMFCD-IAGOWNOFSA-N
XLogP1.99
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 66594369) is (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CC(C)[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1.
What is the InChIKey of (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is FTOFWNMSVMMFCD-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c1-11(2)16-5-6-27-17(32-16)10-26-9-14(19(28)20(29)18(26)22(27)31)21(30)25-8-12-3-4-13(23)7-15(12)24/h3-4,7,9,11,16-17,29H,5-6,8,10H2,1-2H3,(H,25,30)/t16-,17-/m1/s1.
What are the key properties of (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 66594369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).