1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

C20H29N3O — CID 99927335

IUPAC1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cc(N2CCCN(CC[C@@H](C)c3ccc(C)o3)CC2)ccn1
InChIInChI=1S/C20H29N3O/c1-16(20-6-5-18(3)24-20)8-12-22-10-4-11-23(14-13-22)19-7-9-21-17(2)15-19/h5-7,9,15-16H,4,8,10-14H2,1-3H3/t16-/m1/s1
InChIKeyMDTLHDMDMZIYFT-MRXNPFEDSA-N
MW327.47 g/mol
LogP4.00
Rot. Bonds5

About 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane (PubChem CID 99927335) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
PubChem CID99927335
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cc(N2CCCN(CC[C@@H](C)c3ccc(C)o3)CC2)ccn1
InChIInChI=1S/C20H29N3O/c1-16(20-6-5-18(3)24-20)8-12-22-10-4-11-23(14-13-22)19-7-9-21-17(2)15-19/h5-7,9,15-16H,4,8,10-14H2,1-3H3/t16-/m1/s1
InChIKeyMDTLHDMDMZIYFT-MRXNPFEDSA-N
XLogP4.00
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane with MolForge

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Related Compounds

1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane
CID 56893832
[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 134706799
1-[3-(5-methylfuran-2-yl)butyl]-4-(1H-pyrazol-5-yl)piperidine
CID 74236751
2-methyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]propan-1-amine
CID 113482474
1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 77098242
5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 99927931
1-(2-methyl-4-pyridinyl)-4-(1,3,5-triazin-2-yl)-1,4-diazepane
CID 91782484
2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 135106341
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 56886461
[3-fluoro-2-[4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol
CID 110220788
5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole
CID 56895863
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 55205409

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane (CID 99927335) is 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane is Cc1cc(N2CCCN(CC[C@@H](C)c3ccc(C)o3)CC2)ccn1.
What is the InChIKey of 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The InChIKey is MDTLHDMDMZIYFT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N3O/c1-16(20-6-5-18(3)24-20)8-12-22-10-4-11-23(14-13-22)19-7-9-21-17(2)15-19/h5-7,9,15-16H,4,8,10-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane has a molecular weight of 327.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 99927335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).