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

C20H19F2N3O5 — CID 54713707

IUPAC(3S,6R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESCC[C@@H]1CO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C20H19F2N3O5/c1-2-12-9-30-15-8-24-7-13(17(26)18(27)16(24)20(29)25(12)15)19(28)23-6-10-3-4-11(21)5-14(10)22/h3-5,7,12,15,27H,2,6,8-9H2,1H3,(H,23,28)/t12-,15+/m1/s1
InChIKeyRHHWSJIHXFCRJM-DOMZBBRYSA-N
MW419.38 g/mol
LogP1.35
Rot. Bonds4

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

(3S,6R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (PubChem CID 54713707) has the molecular formula C20H19F2N3O5 and a molecular weight of 419.38 g/mol. Its IUPAC name is (3S,6R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-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)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
PubChem CID54713707
Molecular FormulaC20H19F2N3O5
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(3S,6R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESCC[C@@H]1CO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C20H19F2N3O5/c1-2-12-9-30-15-8-24-7-13(17(26)18(27)16(24)20(29)25(12)15)19(28)23-6-10-3-4-11(21)5-14(10)22/h3-5,7,12,15,27H,2,6,8-9H2,1H3,(H,23,28)/t12-,15+/m1/s1
InChIKeyRHHWSJIHXFCRJM-DOMZBBRYSA-N
XLogP1.35
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,6R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-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)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-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)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (CID 54713707) is (3S,6R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-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)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-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)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is CC[C@@H]1CO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of (3S,6R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The InChIKey is RHHWSJIHXFCRJM-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H19F2N3O5/c1-2-12-9-30-15-8-24-7-13(17(26)18(27)16(24)20(29)25(12)15)19(28)23-6-10-3-4-11(21)5-14(10)22/h3-5,7,12,15,27H,2,6,8-9H2,1H3,(H,23,28)/t12-,15+/m1/s1.
What are the key properties of (3S,6R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-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 419.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-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 54713707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).