2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol

C18H17BrN4O — CID 58382014

IUPAC2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol
SMILESCc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3[nH]cc(Br)c3n12
InChIInChI=1S/C18H17BrN4O/c1-10-22-15(11-4-6-12(7-5-11)18(2,3)24)14-9-21-17-16(23(10)14)13(19)8-20-17/h4-9,20,24H,1-3H3
InChIKeyLVNCUSDLXDTTKA-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.18
Rot. Bonds2

About 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol

2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol (PubChem CID 58382014) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol
PubChem CID58382014
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol
SMILESCc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3[nH]cc(Br)c3n12
InChIInChI=1S/C18H17BrN4O/c1-10-22-15(11-4-6-12(7-5-11)18(2,3)24)14-9-21-17-16(23(10)14)13(19)8-20-17/h4-9,20,24H,1-3H3
InChIKeyLVNCUSDLXDTTKA-UHFFFAOYSA-N
XLogP4.18
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol?
The IUPAC name of 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol (CID 58382014) is 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol?
The canonical SMILES for 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol is Cc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3[nH]cc(Br)c3n12.
What is the InChIKey of 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol?
The InChIKey is LVNCUSDLXDTTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O/c1-10-22-15(11-4-6-12(7-5-11)18(2,3)24)14-9-21-17-16(23(10)14)13(19)8-20-17/h4-9,20,24H,1-3H3.
What are the key properties of 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol?
2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol has a molecular weight of 385.27 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol is sourced from PubChem (CID 58382014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).