11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene

C22H22BrN3OS — CID 155671265

IUPAC11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene
SMILESCn1c(CCCOCc2ccccc2)nc2c(C3CC3)nc3cc(Br)sc3c21
InChIInChI=1S/C22H22BrN3OS/c1-26-18(8-5-11-27-13-14-6-3-2-4-7-14)25-20-19(15-9-10-15)24-16-12-17(23)28-22(16)21(20)26/h2-4,6-7,12,15H,5,8-11,13H2,1H3
InChIKeyMVXFVODRKZFXBC-UHFFFAOYSA-N
MW456.41 g/mol
LogP5.97
Rot. Bonds7

About 11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene

11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene (PubChem CID 155671265) has the molecular formula C22H22BrN3OS and a molecular weight of 456.41 g/mol. Its IUPAC name is 11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene.

Molecular Properties

Compound Name11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene
PubChem CID155671265
Molecular FormulaC22H22BrN3OS
Molecular Weight456.41 g/mol
Exact Mass455.07
IUPAC Name11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene
SMILESCn1c(CCCOCc2ccccc2)nc2c(C3CC3)nc3cc(Br)sc3c21
InChIInChI=1S/C22H22BrN3OS/c1-26-18(8-5-11-27-13-14-6-3-2-4-7-14)25-20-19(15-9-10-15)24-16-12-17(23)28-22(16)21(20)26/h2-4,6-7,12,15H,5,8-11,13H2,1H3
InChIKeyMVXFVODRKZFXBC-UHFFFAOYSA-N
XLogP5.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene?
The IUPAC name of 11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene (CID 155671265) is 11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene.
What is the SMILES notation for 11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene?
The canonical SMILES for 11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene is Cn1c(CCCOCc2ccccc2)nc2c(C3CC3)nc3cc(Br)sc3c21.
What is the InChIKey of 11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene?
The InChIKey is MVXFVODRKZFXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3OS/c1-26-18(8-5-11-27-13-14-6-3-2-4-7-14)25-20-19(15-9-10-15)24-16-12-17(23)28-22(16)21(20)26/h2-4,6-7,12,15H,5,8-11,13H2,1H3.
What are the key properties of 11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene?
11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene has a molecular weight of 456.41 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene is sourced from PubChem (CID 155671265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).