(1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C18H14FNO2 — CID 101188190

IUPAC(1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@@H]2C(=O)N1c1ccccc1F
InChIInChI=1S/C18H14FNO2/c19-13-3-1-2-4-14(13)20-17(21)15-11-7-8-12(16(15)18(20)22)10-6-5-9(10)11/h1-12,15-16H/t9-,10+,11-,12+,15-,16+
InChIKeyRCHVDIRRVCKTRE-PJCOKBIESA-N
MW295.31 g/mol
LogP2.55
Rot. Bonds1

About (1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

(1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 101188190) has the molecular formula C18H14FNO2 and a molecular weight of 295.31 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID101188190
Molecular FormulaC18H14FNO2
Molecular Weight295.31 g/mol
Exact Mass295.10
IUPAC Name(1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@@H]2C(=O)N1c1ccccc1F
InChIInChI=1S/C18H14FNO2/c19-13-3-1-2-4-14(13)20-17(21)15-11-7-8-12(16(15)18(20)22)10-6-5-9(10)11/h1-12,15-16H/t9-,10+,11-,12+,15-,16+
InChIKeyRCHVDIRRVCKTRE-PJCOKBIESA-N
XLogP2.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11892286
17-(2-fluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 601379
(1R,2S,6R,7S)-4-(2-fluorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7112079
(1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98121218
(1R,8R,9R,13R)-11-(2-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98120800
2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 18625313
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3111626
(3aR,4S,8aR,8bS)-4-benzoyl-2-(2-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7554329
(1S,2R,3S,7S,8S,9R,10S,14R)-5,12-bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124722645
(1R,3aS,6aS)-5-(2-fluorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99731848
(1R,3aR,6aR)-5-(2-fluorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27871136
[(3R,4R)-4-benzoyloxy-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126309214

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 101188190) is (1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@@H]2C(=O)N1c1ccccc1F.
What is the InChIKey of (1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is RCHVDIRRVCKTRE-PJCOKBIESA-N. The full InChI is InChI=1S/C18H14FNO2/c19-13-3-1-2-4-14(13)20-17(21)15-11-7-8-12(16(15)18(20)22)10-6-5-9(10)11/h1-12,15-16H/t9-,10+,11-,12+,15-,16+.
What are the key properties of (1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 295.31 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 101188190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).