1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine

C25H46ClFN6 — CID 135127810

IUPAC1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine
SMILESCC(NC(NC1CCC(F)C(Cl)CC1)C1C=C(C2CNCNC2)CCC1N)C1CCCNC1
InChIInChI=1S/C25H46ClFN6/c1-16(18-3-2-10-29-12-18)32-25(33-20-5-7-22(26)23(27)8-6-20)21-11-17(4-9-24(21)28)19-13-30-15-31-14-19/h11,16,18-25,29-33H,2-10,12-15,28H2,1H3
InChIKeyJLVTXGQCEDFLLB-UHFFFAOYSA-N
MW485.14 g/mol
LogP2.20
Rot. Bonds7

About 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine

1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine (PubChem CID 135127810) has the molecular formula C25H46ClFN6 and a molecular weight of 485.14 g/mol. Its IUPAC name is 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine.

Molecular Properties

Compound Name1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine
PubChem CID135127810
Molecular FormulaC25H46ClFN6
Molecular Weight485.14 g/mol
Exact Mass484.35
IUPAC Name1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine
SMILESCC(NC(NC1CCC(F)C(Cl)CC1)C1C=C(C2CNCNC2)CCC1N)C1CCCNC1
InChIInChI=1S/C25H46ClFN6/c1-16(18-3-2-10-29-12-18)32-25(33-20-5-7-22(26)23(27)8-6-20)21-11-17(4-9-24(21)28)19-13-30-15-31-14-19/h11,16,18-25,29-33H,2-10,12-15,28H2,1H3
InChIKeyJLVTXGQCEDFLLB-UHFFFAOYSA-N
XLogP2.20
TPSA86.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.14
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine?
The IUPAC name of 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine (CID 135127810) is 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine.
What is the SMILES notation for 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine?
The canonical SMILES for 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine is CC(NC(NC1CCC(F)C(Cl)CC1)C1C=C(C2CNCNC2)CCC1N)C1CCCNC1.
What is the InChIKey of 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine?
The InChIKey is JLVTXGQCEDFLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46ClFN6/c1-16(18-3-2-10-29-12-18)32-25(33-20-5-7-22(26)23(27)8-6-20)21-11-17(4-9-24(21)28)19-13-30-15-31-14-19/h11,16,18-25,29-33H,2-10,12-15,28H2,1H3.
What are the key properties of 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine?
1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine has a molecular weight of 485.14 g/mol, XLogP of 2.20, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-3-(1,3-diazinan-5-yl)cyclohex-2-en-1-yl]-N-(4-chloro-5-fluorocycloheptyl)-N'-(1-piperidin-3-ylethyl)methanediamine is sourced from PubChem (CID 135127810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).