(1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C31H33FN8O — CID 70320661

IUPAC(1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)N3CCC3)ccc21)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C31H33FN8O/c1-19(40-25(17-33)15-23-16-28(23)40)18-34-10-9-31(30-35-37-38-36-30)26-7-5-22(29(41)39-11-2-12-39)13-20(26)3-4-21-14-24(32)6-8-27(21)31/h5-8,13-14,23,25,28,34H,1-4,9-12,15-16,18H2,(H,35,36,37,38)/t23-,25?,28+,31?/m1/s1
InChIKeyXFOKXPOPDQDOII-VKQXNNRPSA-N
MW552.66 g/mol
LogP3.10
Rot. Bonds8

About (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70320661) has the molecular formula C31H33FN8O and a molecular weight of 552.66 g/mol. Its IUPAC name is (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID70320661
Molecular FormulaC31H33FN8O
Molecular Weight552.66 g/mol
Exact Mass552.28
IUPAC Name(1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)N3CCC3)ccc21)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C31H33FN8O/c1-19(40-25(17-33)15-23-16-28(23)40)18-34-10-9-31(30-35-37-38-36-30)26-7-5-22(29(41)39-11-2-12-39)13-20(26)3-4-21-14-24(32)6-8-27(21)31/h5-8,13-14,23,25,28,34H,1-4,9-12,15-16,18H2,(H,35,36,37,38)/t23-,25?,28+,31?/m1/s1
InChIKeyXFOKXPOPDQDOII-VKQXNNRPSA-N
XLogP3.10
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70320661) is (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)N3CCC3)ccc21)N1C(C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is XFOKXPOPDQDOII-VKQXNNRPSA-N. The full InChI is InChI=1S/C31H33FN8O/c1-19(40-25(17-33)15-23-16-28(23)40)18-34-10-9-31(30-35-37-38-36-30)26-7-5-22(29(41)39-11-2-12-39)13-20(26)3-4-21-14-24(32)6-8-27(21)31/h5-8,13-14,23,25,28,34H,1-4,9-12,15-16,18H2,(H,35,36,37,38)/t23-,25?,28+,31?/m1/s1.
What are the key properties of (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 552.66 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-[3-[2-[6-(azetidine-1-carbonyl)-13-fluoro-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 70320661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).