(13R)-3-fluoro-14-methyl-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

C19H20FN5O — CID 118975188

IUPAC(13R)-3-fluoro-14-methyl-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
SMILESCN1c2ccn3ncc(c3n2)-c2cc(ccc2F)OCCN2CC[C@@H]1C2
InChIInChI=1S/C19H20FN5O/c1-23-13-4-6-24(12-13)8-9-26-14-2-3-17(20)15(10-14)16-11-21-25-7-5-18(23)22-19(16)25/h2-3,5,7,10-11,13H,4,6,8-9,12H2,1H3/t13-/m1/s1
InChIKeySUMUZLGGTURAOO-CYBMUJFWSA-N
MW353.40 g/mol
LogP2.44
Rot. Bonds

About (13R)-3-fluoro-14-methyl-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-14-methyl-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 118975188) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is (13R)-3-fluoro-14-methyl-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-14-methyl-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 CID118975188
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name(13R)-3-fluoro-14-methyl-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
SMILESCN1c2ccn3ncc(c3n2)-c2cc(ccc2F)OCCN2CC[C@@H]1C2
InChIInChI=1S/C19H20FN5O/c1-23-13-4-6-24(12-13)8-9-26-14-2-3-17(20)15(10-14)16-11-21-25-7-5-18(23)22-19(16)25/h2-3,5,7,10-11,13H,4,6,8-9,12H2,1H3/t13-/m1/s1
InChIKeySUMUZLGGTURAOO-CYBMUJFWSA-N
XLogP2.44
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (13R)-3-fluoro-14-methyl-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-14-methyl-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-14-methyl-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 118975188) is (13R)-3-fluoro-14-methyl-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-14-methyl-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-14-methyl-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 CN1c2ccn3ncc(c3n2)-c2cc(ccc2F)OCCN2CC[C@@H]1C2.
What is the InChIKey of (13R)-3-fluoro-14-methyl-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 SUMUZLGGTURAOO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-23-13-4-6-24(12-13)8-9-26-14-2-3-17(20)15(10-14)16-11-21-25-7-5-18(23)22-19(16)25/h2-3,5,7,10-11,13H,4,6,8-9,12H2,1H3/t13-/m1/s1.
What are the key properties of (13R)-3-fluoro-14-methyl-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-14-methyl-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 353.40 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-3-fluoro-14-methyl-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 118975188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).