(3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one

C18H16BrNO — CID 134956340

IUPAC(3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one
SMILESO=C1c2ccccc2CCC[C@@]12N[C@@H]2c1ccccc1Br
InChIInChI=1S/C18H16BrNO/c19-15-10-4-3-9-14(15)16-18(20-16)11-5-7-12-6-1-2-8-13(12)17(18)21/h1-4,6,8-10,16,20H,5,7,11H2/t16-,18+/m1/s1
InChIKeyNTDZNWNAPUQDIG-AEFFLSMTSA-N
MW342.24 g/mol
LogP4.05
Rot. Bonds1

About (3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one

(3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one (PubChem CID 134956340) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is (3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one.

Molecular Properties

Compound Name(3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one
PubChem CID134956340
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name(3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one
SMILESO=C1c2ccccc2CCC[C@@]12N[C@@H]2c1ccccc1Br
InChIInChI=1S/C18H16BrNO/c19-15-10-4-3-9-14(15)16-18(20-16)11-5-7-12-6-1-2-8-13(12)17(18)21/h1-4,6,8-10,16,20H,5,7,11H2/t16-,18+/m1/s1
InChIKeyNTDZNWNAPUQDIG-AEFFLSMTSA-N
XLogP4.05
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933149
(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933143
2-methyl-2-(4-methylphenyl)-3,4-dihydronaphthalen-1-one
CID 86243907
4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
CID 10547045
2-(2-bromophenyl)-3,3-difluoropiperidine
CID 84730265
6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 135073257
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
2-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3H-inden-1-one
CID 11737107
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
10-(2-bromophenyl)-8-azaspiro[4.5]decane-7,9-dione
CID 79454503
1-bromo-9,10-dihydrophenanthrene
CID 147917753
2-(2-bromophenyl)pyrrolidin-3-one;hydrochloride
CID 115051098

Frequently Asked Questions

What is the IUPAC name of (3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one?
The IUPAC name of (3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one (CID 134956340) is (3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one.
What is the SMILES notation for (3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one?
The canonical SMILES for (3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one is O=C1c2ccccc2CCC[C@@]12N[C@@H]2c1ccccc1Br.
What is the InChIKey of (3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one?
The InChIKey is NTDZNWNAPUQDIG-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H16BrNO/c19-15-10-4-3-9-14(15)16-18(20-16)11-5-7-12-6-1-2-8-13(12)17(18)21/h1-4,6,8-10,16,20H,5,7,11H2/t16-,18+/m1/s1.
What are the key properties of (3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one?
(3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one has a molecular weight of 342.24 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one is sourced from PubChem (CID 134956340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).