8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one

C18H14FN3O — CID 92734033

IUPAC8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESC[C@@H](c1ccccc1)n1cnc2c([nH]c3ccc(F)cc32)c1=O
InChIInChI=1S/C18H14FN3O/c1-11(12-5-3-2-4-6-12)22-10-20-16-14-9-13(19)7-8-15(14)21-17(16)18(22)23/h2-11,21H,1H3/t11-/m0/s1
InChIKeyZBRFCTTXSCOFMQ-NSHDSACASA-N
MW307.33 g/mol
LogP3.63
Rot. Bonds2

About 8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one

8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 92734033) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is 8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID92734033
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESC[C@@H](c1ccccc1)n1cnc2c([nH]c3ccc(F)cc32)c1=O
InChIInChI=1S/C18H14FN3O/c1-11(12-5-3-2-4-6-12)22-10-20-16-14-9-13(19)7-8-15(14)21-17(16)18(22)23/h2-11,21H,1H3/t11-/m0/s1
InChIKeyZBRFCTTXSCOFMQ-NSHDSACASA-N
XLogP3.63
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one (CID 92734033) is 8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one is C[C@@H](c1ccccc1)n1cnc2c([nH]c3ccc(F)cc32)c1=O.
What is the InChIKey of 8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is ZBRFCTTXSCOFMQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H14FN3O/c1-11(12-5-3-2-4-6-12)22-10-20-16-14-9-13(19)7-8-15(14)21-17(16)18(22)23/h2-11,21H,1H3/t11-/m0/s1.
What are the key properties of 8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one?
8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 307.33 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 92734033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).