(13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene

C18H18FN5O — CID 137014419

IUPAC(13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)N[C@@H]1CCN(CCO2)C1
InChIInChI=1S/C18H18FN5O/c19-16-2-1-13-9-14(16)15-10-20-24-6-4-17(22-18(15)24)21-12-3-5-23(11-12)7-8-25-13/h1-2,4,6,9-10,12H,3,5,7-8,11H2,(H,21,22)/t12-/m1/s1
InChIKeyJQKTZOVDTKYNMK-GFCCVEGCSA-N
MW339.37 g/mol
LogP2.41
Rot. Bonds

About (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene

(13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene (PubChem CID 137014419) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene.

Molecular Properties

Compound Name(13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
PubChem CID137014419
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name(13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)N[C@@H]1CCN(CCO2)C1
InChIInChI=1S/C18H18FN5O/c19-16-2-1-13-9-14(16)15-10-20-24-6-4-17(22-18(15)24)21-12-3-5-23(11-12)7-8-25-13/h1-2,4,6,9-10,12H,3,5,7-8,11H2,(H,21,22)/t12-/m1/s1
InChIKeyJQKTZOVDTKYNMK-GFCCVEGCSA-N
XLogP2.41
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene?
The IUPAC name of (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene (CID 137014419) is (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene.
What is the SMILES notation for (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene?
The canonical SMILES for (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)N[C@@H]1CCN(CCO2)C1.
What is the InChIKey of (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene?
The InChIKey is JQKTZOVDTKYNMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18FN5O/c19-16-2-1-13-9-14(16)15-10-20-24-6-4-17(22-18(15)24)21-12-3-5-23(11-12)7-8-25-13/h1-2,4,6,9-10,12H,3,5,7-8,11H2,(H,21,22)/t12-/m1/s1.
What are the key properties of (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene?
(13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene has a molecular weight of 339.37 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene is sourced from PubChem (CID 137014419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).