1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

C22H28FN3O — CID 30705120

IUPAC1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESFc1cccc([C@]2(CN3CCCN(Cc4cccnc4)CC3)CCOC2)c1
InChIInChI=1S/C22H28FN3O/c23-21-6-1-5-20(14-21)22(7-13-27-18-22)17-26-10-3-9-25(11-12-26)16-19-4-2-8-24-15-19/h1-2,4-6,8,14-15H,3,7,9-13,16-18H2/t22-/m0/s1
InChIKeySTJOARRSGUQUCG-QFIPXVFZSA-N
MW369.48 g/mol
LogP3.09
Rot. Bonds5

About 1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane (PubChem CID 30705120) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
PubChem CID30705120
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESFc1cccc([C@]2(CN3CCCN(Cc4cccnc4)CC3)CCOC2)c1
InChIInChI=1S/C22H28FN3O/c23-21-6-1-5-20(14-21)22(7-13-27-18-22)17-26-10-3-9-25(11-12-26)16-19-4-2-8-24-15-19/h1-2,4-6,8,14-15H,3,7,9-13,16-18H2/t22-/m0/s1
InChIKeySTJOARRSGUQUCG-QFIPXVFZSA-N
XLogP3.09
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane
CID 45239153
1-[(3-phenyloxolan-3-yl)methyl]-4-pyridin-3-ylpiperazine
CID 77089532
1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 46963018
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
2-[3-(3-fluorophenyl)oxolan-3-yl]acetic acid
CID 83823159
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
1-[(3-fluorophenyl)methyl]-9-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131663162
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131662432
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848
(3R)-8-[(3-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97418992
(6R)-11-ethyl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372880

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane (CID 30705120) is 1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane is Fc1cccc([C@]2(CN3CCCN(Cc4cccnc4)CC3)CCOC2)c1.
What is the InChIKey of 1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The InChIKey is STJOARRSGUQUCG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28FN3O/c23-21-6-1-5-20(14-21)22(7-13-27-18-22)17-26-10-3-9-25(11-12-26)16-19-4-2-8-24-15-19/h1-2,4-6,8,14-15H,3,7,9-13,16-18H2/t22-/m0/s1.
What are the key properties of 1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane has a molecular weight of 369.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 30705120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).