1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane

C16H15Cl3FN3 — CID 146280054

IUPAC1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane
SMILESFc1ccc(N2CCCN(c3c(Cl)ccnc3Cl)CC2)cc1Cl
InChIInChI=1S/C16H15Cl3FN3/c17-12-4-5-21-16(19)15(12)23-7-1-6-22(8-9-23)11-2-3-14(20)13(18)10-11/h2-5,10H,1,6-9H2
InChIKeyAFNGOFXOHPJJKM-UHFFFAOYSA-N
MW374.67 g/mol
LogP4.90
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane

1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane (PubChem CID 146280054) has the molecular formula C16H15Cl3FN3 and a molecular weight of 374.67 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane
PubChem CID146280054
Molecular FormulaC16H15Cl3FN3
Molecular Weight374.67 g/mol
Exact Mass373.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane
SMILESFc1ccc(N2CCCN(c3c(Cl)ccnc3Cl)CC2)cc1Cl
InChIInChI=1S/C16H15Cl3FN3/c17-12-4-5-21-16(19)15(12)23-7-1-6-22(8-9-23)11-2-3-14(20)13(18)10-11/h2-5,10H,1,6-9H2
InChIKeyAFNGOFXOHPJJKM-UHFFFAOYSA-N
XLogP4.90
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane
CID 133359948
2-(3-chloro-4-fluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940057
1-(3-chloro-4-fluorophenyl)-4-propylsulfonylpiperazine
CID 113076966
2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile
CID 117004802
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 56886461
1-(3-chloro-4-fluorophenyl)-3,3-difluoropyrrolidine
CID 117007618
4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147360
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 77096349
N-(4-acetamidophenyl)-4-(3-chloro-4-fluorophenyl)piperazine-1-carboxamide
CID 113113323
3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
CID 91786040
1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
CID 90124019

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane (CID 146280054) is 1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane is Fc1ccc(N2CCCN(c3c(Cl)ccnc3Cl)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane?
The InChIKey is AFNGOFXOHPJJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3FN3/c17-12-4-5-21-16(19)15(12)23-7-1-6-22(8-9-23)11-2-3-14(20)13(18)10-11/h2-5,10H,1,6-9H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane?
1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane has a molecular weight of 374.67 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-(2,4-dichloro-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 146280054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).