5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C23H19BrClF2N3 — CID 122686501

IUPAC5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFC1(F)CCC(C(c2ccccc2)n2c3cc(Br)cnc3c3ccc(Cl)nc32)CC1
InChIInChI=1S/C23H19BrClF2N3/c24-16-12-18-20(28-13-16)17-6-7-19(25)29-22(17)30(18)21(14-4-2-1-3-5-14)15-8-10-23(26,27)11-9-15/h1-7,12-13,15,21H,8-11H2
InChIKeyKTINRXHJEPFEJH-UHFFFAOYSA-N
MW490.78 g/mol
LogP7.42
Rot. Bonds3

About 5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686501) has the molecular formula C23H19BrClF2N3 and a molecular weight of 490.78 g/mol. Its IUPAC name is 5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686501
Molecular FormulaC23H19BrClF2N3
Molecular Weight490.78 g/mol
Exact Mass489.04
IUPAC Name5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFC1(F)CCC(C(c2ccccc2)n2c3cc(Br)cnc3c3ccc(Cl)nc32)CC1
InChIInChI=1S/C23H19BrClF2N3/c24-16-12-18-20(28-13-16)17-6-7-19(25)29-22(17)30(18)21(14-4-2-1-3-5-14)15-8-10-23(26,27)11-9-15/h1-7,12-13,15,21H,8-11H2
InChIKeyKTINRXHJEPFEJH-UHFFFAOYSA-N
XLogP7.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686501) is 5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is FC1(F)CCC(C(c2ccccc2)n2c3cc(Br)cnc3c3ccc(Cl)nc32)CC1.
What is the InChIKey of 5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KTINRXHJEPFEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClF2N3/c24-16-12-18-20(28-13-16)17-6-7-19(25)29-22(17)30(18)21(14-4-2-1-3-5-14)15-8-10-23(26,27)11-9-15/h1-7,12-13,15,21H,8-11H2.
What are the key properties of 5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 490.78 g/mol, XLogP of 7.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-11-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).