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

C24H25FN4O6 — CID 54748827

IUPAC(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NCC(C)(C)O)O3
InChIInChI=1S/C24H25FN4O6/c1-24(2,34)11-28-21(31)15-10-29-18-17(19(30)16(23(29)33)22(32)26-3)27-9-13(20(18)35-15)8-12-4-6-14(25)7-5-12/h4-7,9,15,30,34H,8,10-11H2,1-3H3,(H,26,32)(H,28,31)/t15-/m0/s1
InChIKeyDVXUZPCDXOTXFK-HNNXBMFYSA-N
MW484.48 g/mol
LogP0.84
Rot. Bonds6

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

(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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 54748827) has the molecular formula C24H25FN4O6 and a molecular weight of 484.48 g/mol. Its IUPAC name is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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 CID54748827
Molecular FormulaC24H25FN4O6
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NCC(C)(C)O)O3
InChIInChI=1S/C24H25FN4O6/c1-24(2,34)11-28-21(31)15-10-29-18-17(19(30)16(23(29)33)22(32)26-3)27-9-13(20(18)35-15)8-12-4-6-14(25)7-5-12/h4-7,9,15,30,34H,8,10-11H2,1-3H3,(H,26,32)(H,28,31)/t15-/m0/s1
InChIKeyDVXUZPCDXOTXFK-HNNXBMFYSA-N
XLogP0.84
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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 54748827) is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NCC(C)(C)O)O3.
What is the InChIKey of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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 DVXUZPCDXOTXFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25FN4O6/c1-24(2,34)11-28-21(31)15-10-29-18-17(19(30)16(23(29)33)22(32)26-3)27-9-13(20(18)35-15)8-12-4-6-14(25)7-5-12/h4-7,9,15,30,34H,8,10-11H2,1-3H3,(H,26,32)(H,28,31)/t15-/m0/s1.
What are the key properties of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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 484.48 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-(2-hydroxy-2-methylpropyl)-11-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 54748827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).