(3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile

C14H12FN3O2 — CID 57387977

IUPAC(3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile
SMILESCC1C[C@@]2(C(=O)Nc3ccc(F)cc32)C(C#N)=C(N)O1
InChIInChI=1S/C14H12FN3O2/c1-7-5-14(10(6-16)12(17)20-7)9-4-8(15)2-3-11(9)18-13(14)19/h2-4,7H,5,17H2,1H3,(H,18,19)/t7?,14-/m0/s1
InChIKeyLNLMRZUOBFFJMK-YJOZRXJCSA-N
MW273.27 g/mol
LogP1.52
Rot. Bonds

About (3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile

(3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile (PubChem CID 57387977) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is (3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile.

Molecular Properties

Compound Name(3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile
PubChem CID57387977
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name(3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile
SMILESCC1C[C@@]2(C(=O)Nc3ccc(F)cc32)C(C#N)=C(N)O1
InChIInChI=1S/C14H12FN3O2/c1-7-5-14(10(6-16)12(17)20-7)9-4-8(15)2-3-11(9)18-13(14)19/h2-4,7H,5,17H2,1H3,(H,18,19)/t7?,14-/m0/s1
InChIKeyLNLMRZUOBFFJMK-YJOZRXJCSA-N
XLogP1.52
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile?
The IUPAC name of (3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile (CID 57387977) is (3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile.
What is the SMILES notation for (3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile?
The canonical SMILES for (3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile is CC1C[C@@]2(C(=O)Nc3ccc(F)cc32)C(C#N)=C(N)O1.
What is the InChIKey of (3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile?
The InChIKey is LNLMRZUOBFFJMK-YJOZRXJCSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-7-5-14(10(6-16)12(17)20-7)9-4-8(15)2-3-11(9)18-13(14)19/h2-4,7H,5,17H2,1H3,(H,18,19)/t7?,14-/m0/s1.
What are the key properties of (3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile?
(3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile has a molecular weight of 273.27 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6'-amino-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile is sourced from PubChem (CID 57387977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).