(3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene

C19H20FN5O — CID 137291139

IUPAC(3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
SMILESC=C1NCCOc2ccc(F)cc2[C@@H](C)Nc2nc3c1cnn3cc2C
InChIInChI=1S/C19H20FN5O/c1-11-10-25-19-16(9-22-25)12(2)21-6-7-26-17-5-4-14(20)8-15(17)13(3)23-18(11)24-19/h4-5,8-10,13,21H,2,6-7H2,1,3H3,(H,23,24)/t13-/m1/s1
InChIKeyQYLZDVNKIHFHFM-CYBMUJFWSA-N
MW353.40 g/mol
LogP3.30
Rot. Bonds

About (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene

(3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene (PubChem CID 137291139) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene.

Molecular Properties

Compound Name(3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
PubChem CID137291139
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name(3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
SMILESC=C1NCCOc2ccc(F)cc2[C@@H](C)Nc2nc3c1cnn3cc2C
InChIInChI=1S/C19H20FN5O/c1-11-10-25-19-16(9-22-25)12(2)21-6-7-26-17-5-4-14(20)8-15(17)13(3)23-18(11)24-19/h4-5,8-10,13,21H,2,6-7H2,1,3H3,(H,23,24)/t13-/m1/s1
InChIKeyQYLZDVNKIHFHFM-CYBMUJFWSA-N
XLogP3.30
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The IUPAC name of (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene (CID 137291139) is (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene.
What is the SMILES notation for (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The canonical SMILES for (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene is C=C1NCCOc2ccc(F)cc2[C@@H](C)Nc2nc3c1cnn3cc2C.
What is the InChIKey of (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The InChIKey is QYLZDVNKIHFHFM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-11-10-25-19-16(9-22-25)12(2)21-6-7-26-17-5-4-14(20)8-15(17)13(3)23-18(11)24-19/h4-5,8-10,13,21H,2,6-7H2,1,3H3,(H,23,24)/t13-/m1/s1.
What are the key properties of (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
(3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene has a molecular weight of 353.40 g/mol, XLogP of 3.30, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene is sourced from PubChem (CID 137291139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).