(1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one

C25H19NO2 — CID 101470410

IUPAC(1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one
SMILESO=C1[C@H]2[C@@H]([C@H]3CO[C@H](c4ccccc4)N13)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19NO2/c27-23-22-21(20-14-28-24(26(20)23)15-8-2-1-3-9-15)25(22)18-12-6-4-10-16(18)17-11-5-7-13-19(17)25/h1-13,20-22,24H,14H2/t20-,21-,22-,24-/m1/s1
InChIKeyYRCQRMDJNQPADT-GBEXAXCTSA-N
MW365.43 g/mol
LogP4.14
Rot. Bonds1

About (1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one

(1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one (PubChem CID 101470410) has the molecular formula C25H19NO2 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one.

Molecular Properties

Compound Name(1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one
PubChem CID101470410
Molecular FormulaC25H19NO2
Molecular Weight365.43 g/mol
Exact Mass365.14
IUPAC Name(1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one
SMILESO=C1[C@H]2[C@@H]([C@H]3CO[C@H](c4ccccc4)N13)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19NO2/c27-23-22-21(20-14-28-24(26(20)23)15-8-2-1-3-9-15)25(22)18-12-6-4-10-16(18)17-11-5-7-13-19(17)25/h1-13,20-22,24H,14H2/t20-,21-,22-,24-/m1/s1
InChIKeyYRCQRMDJNQPADT-GBEXAXCTSA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one
CID 162677027
(1S,2R,4S,7S)-7-tert-butyl-1-phenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 370890
6-Benzyl-3-phenyltetrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
(1S,2R,4S,7R)-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 101470407
ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 101470413
ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate
CID 101470420
(3R,6S,7aS)-6-cyclohexyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 134882926
(3R,6R,7aS)-6-benzyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 395161
7-Tert-butyl-1-phenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 495142
(3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 54513146
(1S,4S,7R)-7-phenyl-3,3-bis(trideuteriomethyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 57773840
(1S,2S,5S)-5-phenylspiro[4-oxa-6-azatricyclo[6.3.0.02,6]undecane-10,1'-cyclopropane]-7-one
CID 57841984

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one?
The IUPAC name of (1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one (CID 101470410) is (1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one.
What is the SMILES notation for (1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one?
The canonical SMILES for (1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one is O=C1[C@H]2[C@@H]([C@H]3CO[C@H](c4ccccc4)N13)C21c2ccccc2-c2ccccc21.
What is the InChIKey of (1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one?
The InChIKey is YRCQRMDJNQPADT-GBEXAXCTSA-N. The full InChI is InChI=1S/C25H19NO2/c27-23-22-21(20-14-28-24(26(20)23)15-8-2-1-3-9-15)25(22)18-12-6-4-10-16(18)17-11-5-7-13-19(17)25/h1-13,20-22,24H,14H2/t20-,21-,22-,24-/m1/s1.
What are the key properties of (1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one?
(1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one has a molecular weight of 365.43 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one is sourced from PubChem (CID 101470410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).