(3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one

C18H16ClNO2 — CID 71524522

IUPAC(3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one
SMILESO=C1c2ccccc2[C@@H](c2ccc(Cl)cc2)O[C@@H]2CCCN12
InChIInChI=1S/C18H16ClNO2/c19-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)18(21)20-11-3-6-16(20)22-17/h1-2,4-5,7-10,16-17H,3,6,11H2/t16-,17-/m1/s1
InChIKeyFMVNLVRGYKAOGN-IAGOWNOFSA-N
MW313.78 g/mol
LogP4.02
Rot. Bonds1

About (3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one

(3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one (PubChem CID 71524522) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is (3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one.

Molecular Properties

Compound Name(3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one
PubChem CID71524522
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name(3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one
SMILESO=C1c2ccccc2[C@@H](c2ccc(Cl)cc2)O[C@@H]2CCCN12
InChIInChI=1S/C18H16ClNO2/c19-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)18(21)20-11-3-6-16(20)22-17/h1-2,4-5,7-10,16-17H,3,6,11H2/t16-,17-/m1/s1
InChIKeyFMVNLVRGYKAOGN-IAGOWNOFSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(4-chlorophenyl)-3H-2-benzofuran-1-one
CID 738147
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CID 7062120
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062119
(10bS)-5-(4-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 70488986
11-azatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaen-12-one
CID 3800854
(1R)-1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737007
(3R,4S)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071384
(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071387
3-chloro-6,12b-dihydroisoindolo[2,3-c][1,3]benzoxazin-8-one
CID 10516298
3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70849985
(6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69060460
(6aS)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69063278

Frequently Asked Questions

What is the IUPAC name of (3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one?
The IUPAC name of (3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one (CID 71524522) is (3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one.
What is the SMILES notation for (3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one?
The canonical SMILES for (3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one is O=C1c2ccccc2[C@@H](c2ccc(Cl)cc2)O[C@@H]2CCCN12.
What is the InChIKey of (3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one?
The InChIKey is FMVNLVRGYKAOGN-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H16ClNO2/c19-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)18(21)20-11-3-6-16(20)22-17/h1-2,4-5,7-10,16-17H,3,6,11H2/t16-,17-/m1/s1.
What are the key properties of (3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one?
(3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one has a molecular weight of 313.78 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one is sourced from PubChem (CID 71524522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).