(3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide

C23H20FN5O5 — CID 54748808

IUPAC(3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)[C@H]1Cn2c(=O)c(C(=O)NCCC#N)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C23H20FN5O5/c1-26-21(31)15-11-29-18-17(19(30)16(23(29)33)22(32)27-8-2-7-25)28-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12/h3-6,10,15,30H,2,8-9,11H2,1H3,(H,26,31)(H,27,32)/t15-/m1/s1
InChIKeyHNEQMSFFSBOATJ-OAHLLOKOSA-N
MW465.44 g/mol
LogP0.98
Rot. Bonds6

About (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide

(3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 54748808) has the molecular formula C23H20FN5O5 and a molecular weight of 465.44 g/mol. Its IUPAC name is (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.

Molecular Properties

Compound Name(3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
PubChem CID54748808
Molecular FormulaC23H20FN5O5
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC Name(3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)[C@H]1Cn2c(=O)c(C(=O)NCCC#N)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C23H20FN5O5/c1-26-21(31)15-11-29-18-17(19(30)16(23(29)33)22(32)27-8-2-7-25)28-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12/h3-6,10,15,30H,2,8-9,11H2,1H3,(H,26,31)(H,27,32)/t15-/m1/s1
InChIKeyHNEQMSFFSBOATJ-OAHLLOKOSA-N
XLogP0.98
TPSA146.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The IUPAC name of (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 54748808) is (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.
What is the SMILES notation for (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The canonical SMILES for (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is CNC(=O)[C@H]1Cn2c(=O)c(C(=O)NCCC#N)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The InChIKey is HNEQMSFFSBOATJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20FN5O5/c1-26-21(31)15-11-29-18-17(19(30)16(23(29)33)22(32)27-8-2-7-25)28-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12/h3-6,10,15,30H,2,8-9,11H2,1H3,(H,26,31)(H,27,32)/t15-/m1/s1.
What are the key properties of (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
(3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide has a molecular weight of 465.44 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is sourced from PubChem (CID 54748808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).