(1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one

C22H25BrN2O — CID 7304830

IUPAC(1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one
SMILESCN(C)c1ccc(N2C(=O)C3(CCCCC3)[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H25BrN2O/c1-24(2)18-10-12-19(13-11-18)25-20(16-6-8-17(23)9-7-16)22(21(25)26)14-4-3-5-15-22/h6-13,20H,3-5,14-15H2,1-2H3/t20-/m0/s1
InChIKeyQZHAUVIEVDVVDR-FQEVSTJZSA-N
MW413.36 g/mol
LogP5.55
Rot. Bonds3

About (1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one

(1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one (PubChem CID 7304830) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one
PubChem CID7304830
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name(1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one
SMILESCN(C)c1ccc(N2C(=O)C3(CCCCC3)[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H25BrN2O/c1-24(2)18-10-12-19(13-11-18)25-20(16-6-8-17(23)9-7-16)22(21(25)26)14-4-3-5-15-22/h6-13,20H,3-5,14-15H2,1-2H3/t20-/m0/s1
InChIKeyQZHAUVIEVDVVDR-FQEVSTJZSA-N
XLogP5.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one?
The IUPAC name of (1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one (CID 7304830) is (1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one?
The canonical SMILES for (1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one is CN(C)c1ccc(N2C(=O)C3(CCCCC3)[C@@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one?
The InChIKey is QZHAUVIEVDVVDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25BrN2O/c1-24(2)18-10-12-19(13-11-18)25-20(16-6-8-17(23)9-7-16)22(21(25)26)14-4-3-5-15-22/h6-13,20H,3-5,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one?
(1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one has a molecular weight of 413.36 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-2-azaspiro[3.5]nonan-3-one is sourced from PubChem (CID 7304830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).