4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C25H23N5O — CID 166966561

IUPAC4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(C)cn(C(C3=NC=CCC=C3)c3ccccn3)c2c1
InChIInChI=1S/C25H23N5O/c1-16-15-30(22-13-19(14-28-24(16)22)23-17(2)29-31-18(23)3)25(21-10-6-8-12-27-21)20-9-5-4-7-11-26-20/h5-15,25H,4H2,1-3H3
InChIKeyFDCQFMDDKDSFCM-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.52
Rot. Bonds4

About 4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 166966561) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID166966561
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(C)cn(C(C3=NC=CCC=C3)c3ccccn3)c2c1
InChIInChI=1S/C25H23N5O/c1-16-15-30(22-13-19(14-28-24(16)22)23-17(2)29-31-18(23)3)25(21-10-6-8-12-27-21)20-9-5-4-7-11-26-20/h5-15,25H,4H2,1-3H3
InChIKeyFDCQFMDDKDSFCM-UHFFFAOYSA-N
XLogP5.52
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 123241057
3,5-dimethyl-4-[3-methyl-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;ethane
CID 142558064
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118059784
4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118060030
4-[3-iodo-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 90448939
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059512
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059912
4-[3-iodo-1-[phenyl(pyridin-2-yl)methyl]pyrazolo[4,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118937122
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 155194890
4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 159289434
1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone
CID 130278108
ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059725

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 166966561) is 4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(C)cn(C(C3=NC=CCC=C3)c3ccccn3)c2c1.
What is the InChIKey of 4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is FDCQFMDDKDSFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-16-15-30(22-13-19(14-28-24(16)22)23-17(2)29-31-18(23)3)25(21-10-6-8-12-27-21)20-9-5-4-7-11-26-20/h5-15,25H,4H2,1-3H3.
What are the key properties of 4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 409.49 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 166966561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).