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

C24H25FN4O5 — CID 90994002

IUPAC3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide
SMILESCCN(CC)C(=O)C1=CN2c3c(ncc(Cc4ccc(F)cc4)c3O1)C(=O)C(C(=O)NC)C2O
InChIInChI=1S/C24H25FN4O5/c1-4-28(5-2)23(32)16-12-29-19-18(20(30)17(24(29)33)22(31)26-3)27-11-14(21(19)34-16)10-13-6-8-15(25)9-7-13/h6-9,11-12,17,24,33H,4-5,10H2,1-3H3,(H,26,31)
InChIKeyUJEYPGALDAJHTA-UHFFFAOYSA-N
MW468.49 g/mol
LogP1.60
Rot. Bonds6

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

3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide (PubChem CID 90994002) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is 3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide.

Molecular Properties

Compound Name3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide
PubChem CID90994002
Molecular FormulaC24H25FN4O5
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Name3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide
SMILESCCN(CC)C(=O)C1=CN2c3c(ncc(Cc4ccc(F)cc4)c3O1)C(=O)C(C(=O)NC)C2O
InChIInChI=1S/C24H25FN4O5/c1-4-28(5-2)23(32)16-12-29-19-18(20(30)17(24(29)33)22(31)26-3)27-11-14(21(19)34-16)10-13-6-8-15(25)9-7-13/h6-9,11-12,17,24,33H,4-5,10H2,1-3H3,(H,26,31)
InChIKeyUJEYPGALDAJHTA-UHFFFAOYSA-N
XLogP1.60
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
CID 91540925
3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
CID 54748815
(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
methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
CID 59158520
(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
(Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane
CID 143931749
11-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
CID 143931834
12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
CID 66661193
10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
CID 66659066
1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
CID 3851579
ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
CID 143931914
(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

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide?
The IUPAC name of 3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide (CID 90994002) is 3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide.
What is the SMILES notation for 3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide?
The canonical SMILES for 3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide is CCN(CC)C(=O)C1=CN2c3c(ncc(Cc4ccc(F)cc4)c3O1)C(=O)C(C(=O)NC)C2O.
What is the InChIKey of 3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide?
The InChIKey is UJEYPGALDAJHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5/c1-4-28(5-2)23(32)16-12-29-19-18(20(30)17(24(29)33)22(31)26-3)27-11-14(21(19)34-16)10-13-6-8-15(25)9-7-13/h6-9,11-12,17,24,33H,4-5,10H2,1-3H3,(H,26,31).
What are the key properties of 3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide?
3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide has a molecular weight of 468.49 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide is sourced from PubChem (CID 90994002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).