(1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile

C21H18FN5 — CID 6582786

IUPAC(1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
SMILESCN1[C@@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccc(F)c4)[C@@H]3[C@H]1CC2
InChIInChI=1S/C21H18FN5/c1-27-14-5-6-17(27)18-15(8-14)16(9-23)20(26)21(10-24,11-25)19(18)12-3-2-4-13(22)7-12/h2-4,7-8,14,17-19H,5-6,26H2,1H3/t14-,17+,18-,19-/m0/s1
InChIKeyHSQSGIPRWNRTCY-VLQPXKRTSA-N
MW359.41 g/mol
LogP2.71
Rot. Bonds1

About (1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile

(1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile (PubChem CID 6582786) has the molecular formula C21H18FN5 and a molecular weight of 359.41 g/mol. Its IUPAC name is (1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile.

Molecular Properties

Compound Name(1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
PubChem CID6582786
Molecular FormulaC21H18FN5
Molecular Weight359.41 g/mol
Exact Mass359.15
IUPAC Name(1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
SMILESCN1[C@@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccc(F)c4)[C@@H]3[C@H]1CC2
InChIInChI=1S/C21H18FN5/c1-27-14-5-6-17(27)18-15(8-14)16(9-23)20(26)21(10-24,11-25)19(18)12-3-2-4-13(22)7-12/h2-4,7-8,14,17-19H,5-6,26H2,1H3/t14-,17+,18-,19-/m0/s1
InChIKeyHSQSGIPRWNRTCY-VLQPXKRTSA-N
XLogP2.71
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Related Compounds

5-amino-12-methyl-3-[3-(trifluoromethyl)phenyl]-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 19576860
(1R,2R,3S,9S)-5-amino-3-(3,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 51555746
(1S,2R,3R,9R)-5-amino-3-(4-methoxyphenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 57149819
(1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98129594
5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 56698294
(1R,2R,3S,9R)-5-amino-3-(2-chlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 124552213
(1S,2R,3S,9S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98340993
(1S,2R,3S,9R)-5-amino-3-(2-chlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 51505716
(1R,2S,3S,9R)-5-amino-3-(2-bromophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98650503
2-amino-4-(3-fluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 2838948
(4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1377758
(8S,8aS)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1039766

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The IUPAC name of (1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile (CID 6582786) is (1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile.
What is the SMILES notation for (1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The canonical SMILES for (1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile is CN1[C@@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccc(F)c4)[C@@H]3[C@H]1CC2.
What is the InChIKey of (1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The InChIKey is HSQSGIPRWNRTCY-VLQPXKRTSA-N. The full InChI is InChI=1S/C21H18FN5/c1-27-14-5-6-17(27)18-15(8-14)16(9-23)20(26)21(10-24,11-25)19(18)12-3-2-4-13(22)7-12/h2-4,7-8,14,17-19H,5-6,26H2,1H3/t14-,17+,18-,19-/m0/s1.
What are the key properties of (1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
(1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile has a molecular weight of 359.41 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile is sourced from PubChem (CID 6582786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).