1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile

C31H35FN8O2 — CID 70320863

IUPAC1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile
SMILESC=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)N3CCOCC3)ccc21)N1CCCC1C#N
InChIInChI=1S/C31H35FN8O2/c1-21(40-12-2-3-26(40)19-33)20-34-11-10-31(30-35-37-38-36-30)27-8-6-24(29(41)39-13-15-42-16-14-39)17-22(27)4-5-23-18-25(32)7-9-28(23)31/h6-9,17-18,26,34H,1-5,10-16,20H2,(H,35,36,37,38)
InChIKeyAZINEQPXQCBMDW-UHFFFAOYSA-N
MW570.67 g/mol
LogP2.73
Rot. Bonds8

About 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile

1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile (PubChem CID 70320863) has the molecular formula C31H35FN8O2 and a molecular weight of 570.67 g/mol. Its IUPAC name is 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile
PubChem CID70320863
Molecular FormulaC31H35FN8O2
Molecular Weight570.67 g/mol
Exact Mass570.29
IUPAC Name1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile
SMILESC=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)N3CCOCC3)ccc21)N1CCCC1C#N
InChIInChI=1S/C31H35FN8O2/c1-21(40-12-2-3-26(40)19-33)20-34-11-10-31(30-35-37-38-36-30)27-8-6-24(29(41)39-13-15-42-16-14-39)17-22(27)4-5-23-18-25(32)7-9-28(23)31/h6-9,17-18,26,34H,1-5,10-16,20H2,(H,35,36,37,38)
InChIKeyAZINEQPXQCBMDW-UHFFFAOYSA-N
XLogP2.73
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile (CID 70320863) is 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile is C=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)N3CCOCC3)ccc21)N1CCCC1C#N.
What is the InChIKey of 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile?
The InChIKey is AZINEQPXQCBMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O2/c1-21(40-12-2-3-26(40)19-33)20-34-11-10-31(30-35-37-38-36-30)27-8-6-24(29(41)39-13-15-42-16-14-39)17-22(27)4-5-23-18-25(32)7-9-28(23)31/h6-9,17-18,26,34H,1-5,10-16,20H2,(H,35,36,37,38).
What are the key properties of 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile?
1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile has a molecular weight of 570.67 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-fluoro-13-(morpholine-4-carbonyl)-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]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70320863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).