2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C23H22FN3O2 — CID 155033514

IUPAC2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESC=CCc1cc(-c2[nH]c3cccc4c3c2CONC4=O)cc(F)c1[C@H]1CCCN1
InChIInChI=1S/C23H22FN3O2/c1-2-5-13-10-14(11-17(24)20(13)18-8-4-9-25-18)22-16-12-29-27-23(28)15-6-3-7-19(26-22)21(15)16/h2-3,6-7,10-11,18,25-26H,1,4-5,8-9,12H2,(H,27,28)/t18-/m1/s1
InChIKeyRQOVGKTXUBZHTN-GOSISDBHSA-N
MW391.45 g/mol
LogP4.30
Rot. Bonds4

About 2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 155033514) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID155033514
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESC=CCc1cc(-c2[nH]c3cccc4c3c2CONC4=O)cc(F)c1[C@H]1CCCN1
InChIInChI=1S/C23H22FN3O2/c1-2-5-13-10-14(11-17(24)20(13)18-8-4-9-25-18)22-16-12-29-27-23(28)15-6-3-7-19(26-22)21(15)16/h2-3,6-7,10-11,18,25-26H,1,4-5,8-9,12H2,(H,27,28)/t18-/m1/s1
InChIKeyRQOVGKTXUBZHTN-GOSISDBHSA-N
XLogP4.30
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 155033514) is 2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is C=CCc1cc(-c2[nH]c3cccc4c3c2CONC4=O)cc(F)c1[C@H]1CCCN1.
What is the InChIKey of 2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is RQOVGKTXUBZHTN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-2-5-13-10-14(11-17(24)20(13)18-8-4-9-25-18)22-16-12-29-27-23(28)15-6-3-7-19(26-22)21(15)16/h2-3,6-7,10-11,18,25-26H,1,4-5,8-9,12H2,(H,27,28)/t18-/m1/s1.
What are the key properties of 2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 391.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 155033514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).