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

C24H25FN4O6 — CID 59158409

IUPAC(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)NCCOC)O3
InChIInChI=1S/C24H25FN4O6/c1-24(23(33)27-8-9-34-3)12-29-18-17(19(30)16(22(29)32)21(31)26-2)28-11-14(20(18)35-24)10-13-4-6-15(25)7-5-13/h4-7,11,30H,8-10,12H2,1-3H3,(H,26,31)(H,27,33)/t24-/m1/s1
InChIKeyQKGGLSWIUXNEFC-XMMPIXPASA-N
MW484.48 g/mol
LogP1.11
Rot. Bonds7

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

(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 59158409) has the molecular formula C24H25FN4O6 and a molecular weight of 484.48 g/mol. Its IUPAC name is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-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)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
PubChem CID59158409
Molecular FormulaC24H25FN4O6
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)NCCOC)O3
InChIInChI=1S/C24H25FN4O6/c1-24(23(33)27-8-9-34-3)12-29-18-17(19(30)16(22(29)32)21(31)26-2)28-11-14(20(18)35-24)10-13-4-6-15(25)7-5-13/h4-7,11,30H,8-10,12H2,1-3H3,(H,26,31)(H,27,33)/t24-/m1/s1
InChIKeyQKGGLSWIUXNEFC-XMMPIXPASA-N
XLogP1.11
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-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)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 59158409) is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-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)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-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)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-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)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)NCCOC)O3.
What is the InChIKey of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-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 QKGGLSWIUXNEFC-XMMPIXPASA-N. The full InChI is InChI=1S/C24H25FN4O6/c1-24(23(33)27-8-9-34-3)12-29-18-17(19(30)16(22(29)32)21(31)26-2)28-11-14(20(18)35-24)10-13-4-6-15(25)7-5-13/h4-7,11,30H,8-10,12H2,1-3H3,(H,26,31)(H,27,33)/t24-/m1/s1.
What are the key properties of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-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 484.48 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-methoxyethyl)-11-N,3-dimethyl-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 59158409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).