8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

C15H14FN3O2 — CID 3785638

IUPAC8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(F)cc3c2ncn1CC1CCCO1
InChIInChI=1S/C15H14FN3O2/c16-9-3-4-12-11(6-9)13-14(18-12)15(20)19(8-17-13)7-10-2-1-5-21-10/h3-4,6,8,10,18H,1-2,5,7H2
InChIKeyDBNSIBYDNRZGPC-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.20
Rot. Bonds2

About 8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 3785638) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID3785638
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(F)cc3c2ncn1CC1CCCO1
InChIInChI=1S/C15H14FN3O2/c16-9-3-4-12-11(6-9)13-14(18-12)15(20)19(8-17-13)7-10-2-1-5-21-10/h3-4,6,8,10,18H,1-2,5,7H2
InChIKeyDBNSIBYDNRZGPC-UHFFFAOYSA-N
XLogP2.20
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 3785638) is 8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccc(F)cc3c2ncn1CC1CCCO1.
What is the InChIKey of 8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DBNSIBYDNRZGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c16-9-3-4-12-11(6-9)13-14(18-12)15(20)19(8-17-13)7-10-2-1-5-21-10/h3-4,6,8,10,18H,1-2,5,7H2.
What are the key properties of 8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 287.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 3785638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).