(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile

C22H21FN4O2 — CID 57391251

IUPAC(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile
SMILESC[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C#N)cn1c23
InChIInChI=1S/C22H21FN4O2/c1-13-12-29-22-19(26-9-5-8-14-6-3-2-4-7-14)17(23)18(25)16-20(22)27(13)11-15(10-24)21(16)28/h2-4,6-7,11,13,26H,5,8-9,12,25H2,1H3/t13-/m0/s1
InChIKeyRXIGCYRHUNTOAZ-ZDUSSCGKSA-N
MW392.43 g/mol
LogP3.59
Rot. Bonds5

About (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile

(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile (PubChem CID 57391251) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile.

Molecular Properties

Compound Name(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile
PubChem CID57391251
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile
SMILESC[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C#N)cn1c23
InChIInChI=1S/C22H21FN4O2/c1-13-12-29-22-19(26-9-5-8-14-6-3-2-4-7-14)17(23)18(25)16-20(22)27(13)11-15(10-24)21(16)28/h2-4,6-7,11,13,26H,5,8-9,12,25H2,1H3/t13-/m0/s1
InChIKeyRXIGCYRHUNTOAZ-ZDUSSCGKSA-N
XLogP3.59
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile?
The IUPAC name of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile (CID 57391251) is (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile.
What is the SMILES notation for (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile?
The canonical SMILES for (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile is C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C#N)cn1c23.
What is the InChIKey of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile?
The InChIKey is RXIGCYRHUNTOAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-13-12-29-22-19(26-9-5-8-14-6-3-2-4-7-14)17(23)18(25)16-20(22)27(13)11-15(10-24)21(16)28/h2-4,6-7,11,13,26H,5,8-9,12,25H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile?
(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile has a molecular weight of 392.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile is sourced from PubChem (CID 57391251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).