1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane

C22H30FN3O — CID 56917977

IUPAC1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane
SMILESCOc1ccnc(CN2CCCN(Cc3ccc(F)cc3)C(C(C)C)C2)c1
InChIInChI=1S/C22H30FN3O/c1-17(2)22-16-25(15-20-13-21(27-3)9-10-24-20)11-4-12-26(22)14-18-5-7-19(23)8-6-18/h5-10,13,17,22H,4,11-12,14-16H2,1-3H3
InChIKeySVTUKWAVMGNGCK-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.96
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane

1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane (PubChem CID 56917977) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane
PubChem CID56917977
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane
SMILESCOc1ccnc(CN2CCCN(Cc3ccc(F)cc3)C(C(C)C)C2)c1
InChIInChI=1S/C22H30FN3O/c1-17(2)22-16-25(15-20-13-21(27-3)9-10-24-20)11-4-12-26(22)14-18-5-7-19(23)8-6-18/h5-10,13,17,22H,4,11-12,14-16H2,1-3H3
InChIKeySVTUKWAVMGNGCK-UHFFFAOYSA-N
XLogP3.96
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane (CID 56917977) is 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane is COc1ccnc(CN2CCCN(Cc3ccc(F)cc3)C(C(C)C)C2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane?
The InChIKey is SVTUKWAVMGNGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-17(2)22-16-25(15-20-13-21(27-3)9-10-24-20)11-4-12-26(22)14-18-5-7-19(23)8-6-18/h5-10,13,17,22H,4,11-12,14-16H2,1-3H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane?
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane has a molecular weight of 371.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2-pyridinyl)methyl]-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 56917977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).