(2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone

C22H20Cl2N2O — CID 1008234

IUPAC(2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
SMILESCc1ccc2c(c1)c1c3n2CCN(C(=O)c2ccc(Cl)cc2Cl)[C@@H]3CCC1
InChIInChI=1S/C22H20Cl2N2O/c1-13-5-8-19-17(11-13)15-3-2-4-20-21(15)25(19)9-10-26(20)22(27)16-7-6-14(23)12-18(16)24/h5-8,11-12,20H,2-4,9-10H2,1H3/t20-/m1/s1
InChIKeyBJOIHXZXSCBHCL-HXUWFJFHSA-N
MW399.32 g/mol
LogP5.79
Rot. Bonds1

About (2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone

(2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone (PubChem CID 1008234) has the molecular formula C22H20Cl2N2O and a molecular weight of 399.32 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
PubChem CID1008234
Molecular FormulaC22H20Cl2N2O
Molecular Weight399.32 g/mol
Exact Mass398.10
IUPAC Name(2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
SMILESCc1ccc2c(c1)c1c3n2CCN(C(=O)c2ccc(Cl)cc2Cl)[C@@H]3CCC1
InChIInChI=1S/C22H20Cl2N2O/c1-13-5-8-19-17(11-13)15-3-2-4-20-21(15)25(19)9-10-26(20)22(27)16-7-6-14(23)12-18(16)24/h5-8,11-12,20H,2-4,9-10H2,1H3/t20-/m1/s1
InChIKeyBJOIHXZXSCBHCL-HXUWFJFHSA-N
XLogP5.79
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077
(4-methoxyphenyl)-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 1257923
(2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 6567138
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
(5S)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350053
(5R)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350055
(5S)-12-methyl-4-nitroso-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7059919
12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 2882028
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanesulfonic acid
CID 2246139
(5S)-12-methyl-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1040358
(5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 927645
(5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 25423280

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone (CID 1008234) is (2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone is Cc1ccc2c(c1)c1c3n2CCN(C(=O)c2ccc(Cl)cc2Cl)[C@@H]3CCC1.
What is the InChIKey of (2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone?
The InChIKey is BJOIHXZXSCBHCL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20Cl2N2O/c1-13-5-8-19-17(11-13)15-3-2-4-20-21(15)25(19)9-10-26(20)22(27)16-7-6-14(23)12-18(16)24/h5-8,11-12,20H,2-4,9-10H2,1H3/t20-/m1/s1.
What are the key properties of (2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone?
(2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone has a molecular weight of 399.32 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone is sourced from PubChem (CID 1008234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).