(1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C23H19FN2O3 — CID 126590019

IUPAC(1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCc1cc(CN2[C@@H]3C(=O)C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)C23)ccc1F
InChIInChI=1S/C23H19FN2O3/c1-13-11-14(7-8-16(13)24)12-25-17-9-10-18(27)21(25)20-19(17)22(28)26(23(20)29)15-5-3-2-4-6-15/h2-11,17,19-21H,12H2,1H3/t17-,19-,20?,21+/m0/s1
InChIKeyLXHLVMVBDQUQLN-MLKZNYSHSA-N
MW390.41 g/mol
LogP2.63
Rot. Bonds3

About (1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

(1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 126590019) has the molecular formula C23H19FN2O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is (1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name(1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID126590019
Molecular FormulaC23H19FN2O3
Molecular Weight390.41 g/mol
Exact Mass390.14
IUPAC Name(1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCc1cc(CN2[C@@H]3C(=O)C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)C23)ccc1F
InChIInChI=1S/C23H19FN2O3/c1-13-11-14(7-8-16(13)24)12-25-17-9-10-18(27)21(25)20-19(17)22(28)26(23(20)29)15-5-3-2-4-6-15/h2-11,17,19-21H,12H2,1H3/t17-,19-,20?,21+/m0/s1
InChIKeyLXHLVMVBDQUQLN-MLKZNYSHSA-N
XLogP2.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of (1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 126590019) is (1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for (1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for (1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is Cc1cc(CN2[C@@H]3C(=O)C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)C23)ccc1F.
What is the InChIKey of (1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is LXHLVMVBDQUQLN-MLKZNYSHSA-N. The full InChI is InChI=1S/C23H19FN2O3/c1-13-11-14(7-8-16(13)24)12-25-17-9-10-18(27)21(25)20-19(17)22(28)26(23(20)29)15-5-3-2-4-6-15/h2-11,17,19-21H,12H2,1H3/t17-,19-,20?,21+/m0/s1.
What are the key properties of (1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
(1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 390.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 126590019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).