(1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one

C33H24N2O3 — CID 51450421

IUPAC(1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one
SMILESO=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C33H24N2O3/c36-30(24-15-6-2-7-16-24)29-28(23-13-4-1-5-14-23)33(27-21-20-22-12-10-11-19-26(22)35(27)29)32(37)38-31(34-33)25-17-8-3-9-18-25/h1-21,27-29H/t27-,28-,29-,33+/m1/s1
InChIKeyLSYXIWVSRQLKKR-LNHQPZRBSA-N
MW496.57 g/mol
LogP5.68
Rot. Bonds4

About (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one

(1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one (PubChem CID 51450421) has the molecular formula C33H24N2O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one.

Molecular Properties

Compound Name(1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one
PubChem CID51450421
Molecular FormulaC33H24N2O3
Molecular Weight496.57 g/mol
Exact Mass496.18
IUPAC Name(1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one
SMILESO=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C33H24N2O3/c36-30(24-15-6-2-7-16-24)29-28(23-13-4-1-5-14-23)33(27-21-20-22-12-10-11-19-26(22)35(27)29)32(37)38-31(34-33)25-17-8-3-9-18-25/h1-21,27-29H/t27-,28-,29-,33+/m1/s1
InChIKeyLSYXIWVSRQLKKR-LNHQPZRBSA-N
XLogP5.68
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one with MolForge

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Related Compounds

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(1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 92967057
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
(1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7361787
(1R,2R,3aS)-1-benzoyl-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 26917314
(1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 40979503
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CID 6556372
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CID 1377810
methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3394324
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CID 126477810
(1S,2S,3aS)-1-benzoyl-2-(4-ethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6982479

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one?
The IUPAC name of (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one (CID 51450421) is (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one.
What is the SMILES notation for (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one?
The canonical SMILES for (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one is O=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2C=Cc3ccccc3N12.
What is the InChIKey of (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one?
The InChIKey is LSYXIWVSRQLKKR-LNHQPZRBSA-N. The full InChI is InChI=1S/C33H24N2O3/c36-30(24-15-6-2-7-16-24)29-28(23-13-4-1-5-14-23)33(27-21-20-22-12-10-11-19-26(22)35(27)29)32(37)38-31(34-33)25-17-8-3-9-18-25/h1-21,27-29H/t27-,28-,29-,33+/m1/s1.
What are the key properties of (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one?
(1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one has a molecular weight of 496.57 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one is sourced from PubChem (CID 51450421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).