(3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile

C21H10FN3O4 — CID 102336786

IUPAC(3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1c(F)cccc12
InChIInChI=1S/C21H10FN3O4/c22-13-7-3-6-11-15(13)25-20(28)21(11)12(8-23)19(24)29-18-14(21)16(26)9-4-1-2-5-10(9)17(18)27/h1-7H,24H2,(H,25,28)/t21-/m0/s1
InChIKeySOGLMHYPSFVIEG-NRFANRHFSA-N
MW387.33 g/mol
LogP2.07
Rot. Bonds

About (3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile

(3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile (PubChem CID 102336786) has the molecular formula C21H10FN3O4 and a molecular weight of 387.33 g/mol. Its IUPAC name is (3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile.

Molecular Properties

Compound Name(3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile
PubChem CID102336786
Molecular FormulaC21H10FN3O4
Molecular Weight387.33 g/mol
Exact Mass387.07
IUPAC Name(3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1c(F)cccc12
InChIInChI=1S/C21H10FN3O4/c22-13-7-3-6-11-15(13)25-20(28)21(11)12(8-23)19(24)29-18-14(21)16(26)9-4-1-2-5-10(9)17(18)27/h1-7H,24H2,(H,25,28)/t21-/m0/s1
InChIKeySOGLMHYPSFVIEG-NRFANRHFSA-N
XLogP2.07
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
CID 155670113
7'-amino-7-chloro-2,2',4'-trioxospiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
CID 172994895
methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7311052
7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
CID 172994898
6'-amino-7-ethyl-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2961171
(3R)-2'-amino-7-ethyl-2-oxospiro[1H-indole-3,4'-6,7-dihydro-5H-pyrano[2,3-b]pyrrole]-3'-carbonitrile
CID 698033
6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile
CID 12924203
(3S)-6'-amino-2-oxo-3'-phenylspiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1036077
2'-amino-8',9'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 134834162
(3R)-2'-amino-6'-ethyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 41031849
(3S)-2'-amino-8',10'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 98609919
ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
CID 54590009

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile?
The IUPAC name of (3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile (CID 102336786) is (3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile.
What is the SMILES notation for (3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile?
The canonical SMILES for (3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile is N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1c(F)cccc12.
What is the InChIKey of (3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile?
The InChIKey is SOGLMHYPSFVIEG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H10FN3O4/c22-13-7-3-6-11-15(13)25-20(28)21(11)12(8-23)19(24)29-18-14(21)16(26)9-4-1-2-5-10(9)17(18)27/h1-7H,24H2,(H,25,28)/t21-/m0/s1.
What are the key properties of (3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile?
(3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile has a molecular weight of 387.33 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile is sourced from PubChem (CID 102336786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).