2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine

C22H26FN7 — CID 174111929

IUPAC2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine
SMILESCc1cn2c3c(nc(NCC(=CN)/C=N/Cc4ccc(F)cc4)nc13)N(C)C(C)C2
InChIInChI=1S/C22H26FN7/c1-14-12-30-13-15(2)29(3)21-20(30)19(14)27-22(28-21)26-11-17(8-24)10-25-9-16-4-6-18(23)7-5-16/h4-8,10,12,15H,9,11,13,24H2,1-3H3,(H,26,27,28)/b17-8?,25-10+
InChIKeyLTGKSLBUFKPKGR-VJIYYVFNSA-N
MW407.50 g/mol
LogP3.24
Rot. Bonds6

About 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine

2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine (PubChem CID 174111929) has the molecular formula C22H26FN7 and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine
PubChem CID174111929
Molecular FormulaC22H26FN7
Molecular Weight407.50 g/mol
Exact Mass407.22
IUPAC Name2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine
SMILESCc1cn2c3c(nc(NCC(=CN)/C=N/Cc4ccc(F)cc4)nc13)N(C)C(C)C2
InChIInChI=1S/C22H26FN7/c1-14-12-30-13-15(2)29(3)21-20(30)19(14)27-22(28-21)26-11-17(8-24)10-25-9-16-4-6-18(23)7-5-16/h4-8,10,12,15H,9,11,13,24H2,1-3H3,(H,26,27,28)/b17-8?,25-10+
InChIKeyLTGKSLBUFKPKGR-VJIYYVFNSA-N
XLogP3.24
TPSA84.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine?
The IUPAC name of 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine (CID 174111929) is 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine?
The canonical SMILES for 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine is Cc1cn2c3c(nc(NCC(=CN)/C=N/Cc4ccc(F)cc4)nc13)N(C)C(C)C2.
What is the InChIKey of 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine?
The InChIKey is LTGKSLBUFKPKGR-VJIYYVFNSA-N. The full InChI is InChI=1S/C22H26FN7/c1-14-12-30-13-15(2)29(3)21-20(30)19(14)27-22(28-21)26-11-17(8-24)10-25-9-16-4-6-18(23)7-5-16/h4-8,10,12,15H,9,11,13,24H2,1-3H3,(H,26,27,28)/b17-8?,25-10+.
What are the key properties of 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine?
2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine has a molecular weight of 407.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine is sourced from PubChem (CID 174111929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).