(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one

C20H18BrNO — CID 53315636

IUPAC(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one
SMILESO=C1C[C@H]2C=CCc3cccc(c32)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO/c21-18-9-7-14(8-10-18)12-22-13-17-6-2-4-15-3-1-5-16(20(15)17)11-19(22)23/h1-2,4-10,16H,3,11-13H2/t16-/m1/s1
InChIKeyKNAVJMIMEFNJTJ-MRXNPFEDSA-N
MW368.27 g/mol
LogP4.58
Rot. Bonds2

About (1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one

(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one (PubChem CID 53315636) has the molecular formula C20H18BrNO and a molecular weight of 368.27 g/mol. Its IUPAC name is (1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one.

Molecular Properties

Compound Name(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one
PubChem CID53315636
Molecular FormulaC20H18BrNO
Molecular Weight368.27 g/mol
Exact Mass367.06
IUPAC Name(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one
SMILESO=C1C[C@H]2C=CCc3cccc(c32)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO/c21-18-9-7-14(8-10-18)12-22-13-17-6-2-4-15-3-1-5-16(20(15)17)11-19(22)23/h1-2,4-10,16H,3,11-13H2/t16-/m1/s1
InChIKeyKNAVJMIMEFNJTJ-MRXNPFEDSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one?
The IUPAC name of (1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one (CID 53315636) is (1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one.
What is the SMILES notation for (1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one?
The canonical SMILES for (1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one is O=C1C[C@H]2C=CCc3cccc(c32)CN1Cc1ccc(Br)cc1.
What is the InChIKey of (1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one?
The InChIKey is KNAVJMIMEFNJTJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18BrNO/c21-18-9-7-14(8-10-18)12-22-13-17-6-2-4-15-3-1-5-16(20(15)17)11-19(22)23/h1-2,4-10,16H,3,11-13H2/t16-/m1/s1.
What are the key properties of (1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one?
(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one has a molecular weight of 368.27 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraen-12-one is sourced from PubChem (CID 53315636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).