methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate

C17H17FN4O3 — CID 166237857

IUPACmethyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(c2ncnc3[nH]c4cc(F)ccc4c23)CCO1
InChIInChI=1S/C17H17FN4O3/c1-24-14(23)7-11-8-22(4-5-25-11)17-15-12-3-2-10(18)6-13(12)21-16(15)19-9-20-17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,19,20,21)
InChIKeyMJWKGJBWQCLDGE-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.02
Rot. Bonds3

About methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate

methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate (PubChem CID 166237857) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
PubChem CID166237857
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Namemethyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(c2ncnc3[nH]c4cc(F)ccc4c23)CCO1
InChIInChI=1S/C17H17FN4O3/c1-24-14(23)7-11-8-22(4-5-25-11)17-15-12-3-2-10(18)6-13(12)21-16(15)19-9-20-17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,19,20,21)
InChIKeyMJWKGJBWQCLDGE-UHFFFAOYSA-N
XLogP2.02
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate (CID 166237857) is methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate is COC(=O)CC1CN(c2ncnc3[nH]c4cc(F)ccc4c23)CCO1.
What is the InChIKey of methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate?
The InChIKey is MJWKGJBWQCLDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-24-14(23)7-11-8-22(4-5-25-11)17-15-12-3-2-10(18)6-13(12)21-16(15)19-9-20-17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,19,20,21).
What are the key properties of methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate?
methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate has a molecular weight of 344.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate is sourced from PubChem (CID 166237857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).