2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone

C18H22FN5O2 — CID 131696024

IUPAC2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1CN(c2ncc(F)cn2)Cc2cccn2C1)N1CCOCC1
InChIInChI=1S/C18H22FN5O2/c19-15-9-20-18(21-10-15)24-12-14(11-23-3-1-2-16(23)13-24)8-17(25)22-4-6-26-7-5-22/h1-3,9-10,14H,4-8,11-13H2
InChIKeyWKNSMNOBDZYAFN-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.30
Rot. Bonds3

About 2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone

2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone (PubChem CID 131696024) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone
PubChem CID131696024
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1CN(c2ncc(F)cn2)Cc2cccn2C1)N1CCOCC1
InChIInChI=1S/C18H22FN5O2/c19-15-9-20-18(21-10-15)24-12-14(11-23-3-1-2-16(23)13-24)8-17(25)22-4-6-26-7-5-22/h1-3,9-10,14H,4-8,11-13H2
InChIKeyWKNSMNOBDZYAFN-UHFFFAOYSA-N
XLogP1.30
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone (CID 131696024) is 2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone is O=C(CC1CN(c2ncc(F)cn2)Cc2cccn2C1)N1CCOCC1.
What is the InChIKey of 2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is WKNSMNOBDZYAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c19-15-9-20-18(21-10-15)24-12-14(11-23-3-1-2-16(23)13-24)8-17(25)22-4-6-26-7-5-22/h1-3,9-10,14H,4-8,11-13H2.
What are the key properties of 2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone?
2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 359.41 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 131696024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).