2-[2-chloro-4-(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

C18H17ClN4O — CID 58382183

IUPAC2-[2-chloro-4-(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)c(Cl)c2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C18H17ClN4O/c1-10-22-16(11-4-5-12(13(19)8-11)18(2,3)24)15-9-21-17-14(23(10)15)6-7-20-17/h4-9,20,24H,1-3H3
InChIKeyFGLZUVNDBMZQKF-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.07
Rot. Bonds2

About 2-[2-chloro-4-(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-[2-chloro-4-(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 58382183) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[2-chloro-4-(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-[2-chloro-4-(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 CID58382183
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name2-[2-chloro-4-(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)c(Cl)c2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C18H17ClN4O/c1-10-22-16(11-4-5-12(13(19)8-11)18(2,3)24)15-9-21-17-14(23(10)15)6-7-20-17/h4-9,20,24H,1-3H3
InChIKeyFGLZUVNDBMZQKF-UHFFFAOYSA-N
XLogP4.07
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-chloro-4-(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-[2-chloro-4-(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-[2-chloro-4-(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 58382183) is 2-[2-chloro-4-(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-[2-chloro-4-(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-[2-chloro-4-(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)c(Cl)c2)c2cnc3[nH]ccc3n12.
What is the InChIKey of 2-[2-chloro-4-(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 FGLZUVNDBMZQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-10-22-16(11-4-5-12(13(19)8-11)18(2,3)24)15-9-21-17-14(23(10)15)6-7-20-17/h4-9,20,24H,1-3H3.
What are the key properties of 2-[2-chloro-4-(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-[2-chloro-4-(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 340.81 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(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 58382183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).