2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide

C18H24FN5O2 — CID 131696103

IUPAC2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COCCC1CN(c2ncc(F)cn2)Cc2cccn2C1
InChIInChI=1S/C18H24FN5O2/c1-22(2)17(25)13-26-7-5-14-10-23-6-3-4-16(23)12-24(11-14)18-20-8-15(19)9-21-18/h3-4,6,8-9,14H,5,7,10-13H2,1-2H3
InChIKeyIKMQQYNOHOSWQE-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.55
Rot. Bonds6

About 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide

2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide (PubChem CID 131696103) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide
PubChem CID131696103
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COCCC1CN(c2ncc(F)cn2)Cc2cccn2C1
InChIInChI=1S/C18H24FN5O2/c1-22(2)17(25)13-26-7-5-14-10-23-6-3-4-16(23)12-24(11-14)18-20-8-15(19)9-21-18/h3-4,6,8-9,14H,5,7,10-13H2,1-2H3
InChIKeyIKMQQYNOHOSWQE-UHFFFAOYSA-N
XLogP1.55
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide (CID 131696103) is 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide is CN(C)C(=O)COCCC1CN(c2ncc(F)cn2)Cc2cccn2C1.
What is the InChIKey of 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide?
The InChIKey is IKMQQYNOHOSWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-22(2)17(25)13-26-7-5-14-10-23-6-3-4-16(23)12-24(11-14)18-20-8-15(19)9-21-18/h3-4,6,8-9,14H,5,7,10-13H2,1-2H3.
What are the key properties of 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide?
2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide has a molecular weight of 361.42 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 131696103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).