11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

C22H26FN5O — CID 145044003

IUPAC11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
SMILESCCN1CCN2CCNc3ccn4ccc(c4n3)-c3cc(ccc3F)OCC2C1
InChIInChI=1S/C22H26FN5O/c1-2-26-11-12-27-10-7-24-21-6-9-28-8-5-18(22(28)25-21)19-13-17(3-4-20(19)23)29-15-16(27)14-26/h3-6,8-9,13,16H,2,7,10-12,14-15H2,1H3,(H,24,25)
InChIKeyPTOGSOPNLXNCBL-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.95
Rot. Bonds1

About 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (PubChem CID 145044003) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.

Molecular Properties

Compound Name11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
PubChem CID145044003
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
SMILESCCN1CCN2CCNc3ccn4ccc(c4n3)-c3cc(ccc3F)OCC2C1
InChIInChI=1S/C22H26FN5O/c1-2-26-11-12-27-10-7-24-21-6-9-28-8-5-18(22(28)25-21)19-13-17(3-4-20(19)23)29-15-16(27)14-26/h3-6,8-9,13,16H,2,7,10-12,14-15H2,1H3,(H,24,25)
InChIKeyPTOGSOPNLXNCBL-UHFFFAOYSA-N
XLogP2.95
TPSA45.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The IUPAC name of 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (CID 145044003) is 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.
What is the SMILES notation for 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The canonical SMILES for 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is CCN1CCN2CCNc3ccn4ccc(c4n3)-c3cc(ccc3F)OCC2C1.
What is the InChIKey of 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The InChIKey is PTOGSOPNLXNCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-2-26-11-12-27-10-7-24-21-6-9-28-8-5-18(22(28)25-21)19-13-17(3-4-20(19)23)29-15-16(27)14-26/h3-6,8-9,13,16H,2,7,10-12,14-15H2,1H3,(H,24,25).
What are the key properties of 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene has a molecular weight of 395.48 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is sourced from PubChem (CID 145044003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).