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

C23H23FN4O6 — CID 66661446

IUPAC(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@](C)(C(N)=O)O3
InChIInChI=1S/C23H23FN4O6/c1-23(22(25)32)11-28-17-16(18(29)15(21(28)31)20(30)26-7-8-33-2)27-10-13(19(17)34-23)9-12-3-5-14(24)6-4-12/h3-6,10,29H,7-9,11H2,1-2H3,(H2,25,32)(H,26,30)/t23-/m0/s1
InChIKeyGFNLNYCZXDKMDK-QHCPKHFHSA-N
MW470.46 g/mol
LogP0.84
Rot. Bonds7

About (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-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-11-N-(2-methoxyethyl)-3-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 66661446) has the molecular formula C23H23FN4O6 and a molecular weight of 470.46 g/mol. Its IUPAC name is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-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-11-N-(2-methoxyethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
PubChem CID66661446
Molecular FormulaC23H23FN4O6
Molecular Weight470.46 g/mol
Exact Mass470.16
IUPAC Name(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@](C)(C(N)=O)O3
InChIInChI=1S/C23H23FN4O6/c1-23(22(25)32)11-28-17-16(18(29)15(21(28)31)20(30)26-7-8-33-2)27-10-13(19(17)34-23)9-12-3-5-14(24)6-4-12/h3-6,10,29H,7-9,11H2,1-2H3,(H2,25,32)(H,26,30)/t23-/m0/s1
InChIKeyGFNLNYCZXDKMDK-QHCPKHFHSA-N
XLogP0.84
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-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

Related Compounds

(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
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
CID 59158536
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
CID 59158359
(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-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 54748829
6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
CID 54748843
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,11-N-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
CID 54748804
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-(3-methoxypropyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69483077
12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
CID 59158422
6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
CID 54748803
12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
CID 54748795
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1-(piperidin-4-ylmethyl)-1,5-naphthyridine-3-carboxamide
CID 69482548
6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
CID 54748777

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-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-11-N-(2-methoxyethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 66661446) is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-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-11-N-(2-methoxyethyl)-3-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-11-N-(2-methoxyethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@](C)(C(N)=O)O3.
What is the InChIKey of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-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 GFNLNYCZXDKMDK-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23FN4O6/c1-23(22(25)32)11-28-17-16(18(29)15(21(28)31)20(30)26-7-8-33-2)27-10-13(19(17)34-23)9-12-3-5-14(24)6-4-12/h3-6,10,29H,7-9,11H2,1-2H3,(H2,25,32)(H,26,30)/t23-/m0/s1.
What are the key properties of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-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-11-N-(2-methoxyethyl)-3-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 470.46 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-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 66661446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).