1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine

C23H29Cl2FN8 — CID 68678249

About 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine

1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine (PubChem CID 68678249) has the molecular formula C23H29Cl2FN8 and a molecular weight of 507.45 g/mol. Its IUPAC name is 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine.

Molecular Properties

• Compound Name: 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine
• PubChem CID: 68678249
• Molecular Formula: C23H29Cl2FN8
• Molecular Weight: 507.45 g/mol
• Exact Mass: 506.19
• IUPAC Name: 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine
• SMILES: CC(C)(C)CN1CCCN(c2ncccc2CNc2nnnn2-c2ccc(F)c(Cl)c2Cl)CC1
• InChI: InChI=1S/C23H29Cl2FN8/c1-23(2,3)15-32-10-5-11-33(13-12-32)21-16(6-4-9-27-21)14-28-22-29-30-31-34(22)18-8-7-17(26)19(24)20(18)25/h4,6-9H,5,10-15H2,1-3H3,(H,28,29,31)
• InChIKey: JYRXOWVYFHHKEV-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine?

The IUPAC name of 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine (CID 68678249) is 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine.

What is the SMILES notation for 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine?

The canonical SMILES for 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine is CC(C)(C)CN1CCCN(c2ncccc2CNc2nnnn2-c2ccc(F)c(Cl)c2Cl)CC1.

What is the InChIKey of 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine?

The InChIKey is JYRXOWVYFHHKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2FN8/c1-23(2,3)15-32-10-5-11-33(13-12-32)21-16(6-4-9-27-21)14-28-22-29-30-31-34(22)18-8-7-17(26)19(24)20(18)25/h4,6-9H,5,10-15H2,1-3H3,(H,28,29,31).

What are the key properties of 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine?

1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine has a molecular weight of 507.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-pyridinyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 68678249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).