(3R,6S)-6-[(2S)-butan-2-yl]-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

C22H23F2N3O5 — CID 54713658

IUPAC(3R,6S)-6-[(2S)-butan-2-yl]-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
SMILESCC[C@H](C)[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C22H23F2N3O5/c1-3-11(2)16-10-32-17-9-26-8-14(19(28)20(29)18(26)22(31)27(16)17)21(30)25-7-12-4-5-13(23)6-15(12)24/h4-6,8,11,16-17,29H,3,7,9-10H2,1-2H3,(H,25,30)/t11-,16+,17+/m0/s1
InChIKeyCIXQWCOTGLIZAZ-YMRXKLBXSA-N
MW447.44 g/mol
LogP1.99
Rot. Bonds5

About (3R,6S)-6-[(2S)-butan-2-yl]-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

(3R,6S)-6-[(2S)-butan-2-yl]-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 54713658) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is (3R,6S)-6-[(2S)-butan-2-yl]-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(3R,6S)-6-[(2S)-butan-2-yl]-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 CID54713658
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name(3R,6S)-6-[(2S)-butan-2-yl]-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
SMILESCC[C@H](C)[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C22H23F2N3O5/c1-3-11(2)16-10-32-17-9-26-8-14(19(28)20(29)18(26)22(31)27(16)17)21(30)25-7-12-4-5-13(23)6-15(12)24/h4-6,8,11,16-17,29H,3,7,9-10H2,1-2H3,(H,25,30)/t11-,16+,17+/m0/s1
InChIKeyCIXQWCOTGLIZAZ-YMRXKLBXSA-N
XLogP1.99
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(2S)-butan-2-yl]-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 (3R,6S)-6-[(2S)-butan-2-yl]-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 54713658) is (3R,6S)-6-[(2S)-butan-2-yl]-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 (3R,6S)-6-[(2S)-butan-2-yl]-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 (3R,6S)-6-[(2S)-butan-2-yl]-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 CC[C@H](C)[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of (3R,6S)-6-[(2S)-butan-2-yl]-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 CIXQWCOTGLIZAZ-YMRXKLBXSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c1-3-11(2)16-10-32-17-9-26-8-14(19(28)20(29)18(26)22(31)27(16)17)21(30)25-7-12-4-5-13(23)6-15(12)24/h4-6,8,11,16-17,29H,3,7,9-10H2,1-2H3,(H,25,30)/t11-,16+,17+/m0/s1.
What are the key properties of (3R,6S)-6-[(2S)-butan-2-yl]-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?
(3R,6S)-6-[(2S)-butan-2-yl]-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 447.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(2S)-butan-2-yl]-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 54713658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).