[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C19H25N5O3 — CID 72871043

IUPAC[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCCOC(CN2CCOCC2)C1
InChIInChI=1S/C19H25N5O3/c25-19(16-3-1-4-17(11-16)24-14-20-21-15-24)23-5-2-8-27-18(13-23)12-22-6-9-26-10-7-22/h1,3-4,11,14-15,18H,2,5-10,12-13H2
InChIKeyKJTRDHJERZVYHS-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.83
Rot. Bonds4

About [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 72871043) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID72871043
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCCOC(CN2CCOCC2)C1
InChIInChI=1S/C19H25N5O3/c25-19(16-3-1-4-17(11-16)24-14-20-21-15-24)23-5-2-8-27-18(13-23)12-22-6-9-26-10-7-22/h1,3-4,11,14-15,18H,2,5-10,12-13H2
InChIKeyKJTRDHJERZVYHS-UHFFFAOYSA-N
XLogP0.83
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone with MolForge

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Related Compounds

(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 96577527
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 96577528
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 124852882
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124969122
N-[[(2R)-4-acetylmorpholin-2-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 125161657
[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72877183
(3-pyridin-3-ylazetidin-1-yl)-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72892102
[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 125175679
4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95193570
[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 125006902
[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 126426841

Frequently Asked Questions

What is the IUPAC name of [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 72871043) is [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1cccc(-n2cnnc2)c1)N1CCCOC(CN2CCOCC2)C1.
What is the InChIKey of [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is KJTRDHJERZVYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c25-19(16-3-1-4-17(11-16)24-14-20-21-15-24)23-5-2-8-27-18(13-23)12-22-6-9-26-10-7-22/h1,3-4,11,14-15,18H,2,5-10,12-13H2.
What are the key properties of [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 371.44 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 72871043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).