5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile

C27H14FN5O2 — CID 102203716

IUPAC5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile
SMILESN#CC1=C(N)Oc2c(c3nc4ccccc4nc3c3ccccc23)C12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C27H14FN5O2/c28-13-9-10-18-16(11-13)27(26(34)33-18)17(12-29)25(30)35-24-15-6-2-1-5-14(15)22-23(21(24)27)32-20-8-4-3-7-19(20)31-22/h1-11H,30H2,(H,33,34)
InChIKeyCXBIDORSETZPQO-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.40
Rot. Bonds

About 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile

5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile (PubChem CID 102203716) has the molecular formula C27H14FN5O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile.

Molecular Properties

Compound Name5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile
PubChem CID102203716
Molecular FormulaC27H14FN5O2
Molecular Weight459.44 g/mol
Exact Mass459.11
IUPAC Name5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile
SMILESN#CC1=C(N)Oc2c(c3nc4ccccc4nc3c3ccccc23)C12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C27H14FN5O2/c28-13-9-10-18-16(11-13)27(26(34)33-18)17(12-29)25(30)35-24-15-6-2-1-5-14(15)22-23(21(24)27)32-20-8-4-3-7-19(20)31-22/h1-11H,30H2,(H,33,34)
InChIKeyCXBIDORSETZPQO-UHFFFAOYSA-N
XLogP4.40
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile with MolForge

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Related Compounds

5'-amino-2-oxospiro[1H-indole-3,3'-6-oxa-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),4,8,10,12,14,16,18,20,22,24-dodecaene]-4'-carbonitrile
CID 102203715
5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile
CID 102203720
5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile
CID 132550924
(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41009569
2'-amino-5,6'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299353
5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
CID 146162970
ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684196
2'-amino-8',9'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 134834162
(3S)-6'-amino-2-oxo-3'-phenylspiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1036077
methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7242285
(3S)-2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile
CID 715947
(3R)-6'-amino-5-bromo-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1035480

Frequently Asked Questions

What is the IUPAC name of 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile?
The IUPAC name of 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile (CID 102203716) is 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile.
What is the SMILES notation for 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile?
The canonical SMILES for 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile is N#CC1=C(N)Oc2c(c3nc4ccccc4nc3c3ccccc23)C12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile?
The InChIKey is CXBIDORSETZPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14FN5O2/c28-13-9-10-18-16(11-13)27(26(34)33-18)17(12-29)25(30)35-24-15-6-2-1-5-14(15)22-23(21(24)27)32-20-8-4-3-7-19(20)31-22/h1-11H,30H2,(H,33,34).
What are the key properties of 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile?
5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile has a molecular weight of 459.44 g/mol, XLogP of 4.40, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile is sourced from PubChem (CID 102203716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).