[4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

C21H19N5O3 — CID 123578316

IUPAC[4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-n2cc(C3=Nc4ccc(CO)cc43)nn2)cc1)N1CCOCC1
InChIInChI=1S/C21H19N5O3/c27-13-14-1-6-18-17(11-14)20(22-18)19-12-26(24-23-19)16-4-2-15(3-5-16)21(28)25-7-9-29-10-8-25/h1-6,11-12,27H,7-10,13H2
InChIKeyGMJKPULBLZDCBR-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.71
Rot. Bonds4

About [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

[4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 123578316) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID123578316
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name[4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-n2cc(C3=Nc4ccc(CO)cc43)nn2)cc1)N1CCOCC1
InChIInChI=1S/C21H19N5O3/c27-13-14-1-6-18-17(11-14)20(22-18)19-12-26(24-23-19)16-4-2-15(3-5-16)21(28)25-7-9-29-10-8-25/h1-6,11-12,27H,7-10,13H2
InChIKeyGMJKPULBLZDCBR-UHFFFAOYSA-N
XLogP1.71
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid
CID 123619874
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795
[4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 57406020
7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228324
6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one
CID 57407297
[4-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-morpholin-4-ylmethanone
CID 110006533
5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid
CID 165069850
[4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 88576132
3-[1-[4-(morpholin-4-ylmethyl)phenyl]triazol-4-yl]-1H-indazole-5-carboxylic acid
CID 67981302
[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62986957
[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 67981186
3-[4-(morpholine-4-carbonyl)phenyl]propanoic acid
CID 28760123

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone (CID 123578316) is [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-n2cc(C3=Nc4ccc(CO)cc43)nn2)cc1)N1CCOCC1.
What is the InChIKey of [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is GMJKPULBLZDCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-13-14-1-6-18-17(11-14)20(22-18)19-12-26(24-23-19)16-4-2-15(3-5-16)21(28)25-7-9-29-10-8-25/h1-6,11-12,27H,7-10,13H2.
What are the key properties of [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
[4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 389.42 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 123578316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).