(3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene

C18H18FN5O — CID 146212495

IUPAC(3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene
SMILESC[C@H]1Nc2ccc3ncnc(c3n2)NCCCOc2ccc(F)cc21
InChIInChI=1S/C18H18FN5O/c1-11-13-9-12(19)3-5-15(13)25-8-2-7-20-18-17-14(21-10-22-18)4-6-16(23-11)24-17/h3-6,9-11H,2,7-8H2,1H3,(H,23,24)(H,20,21,22)/t11-/m1/s1
InChIKeyMUQFWMZBFHOBGB-LLVKDONJSA-N
MW339.37 g/mol
LogP3.53
Rot. Bonds

About (3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene

(3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene (PubChem CID 146212495) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is (3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene.

Molecular Properties

Compound Name(3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene
PubChem CID146212495
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name(3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene
SMILESC[C@H]1Nc2ccc3ncnc(c3n2)NCCCOc2ccc(F)cc21
InChIInChI=1S/C18H18FN5O/c1-11-13-9-12(19)3-5-15(13)25-8-2-7-20-18-17-14(21-10-22-18)4-6-16(23-11)24-17/h3-6,9-11H,2,7-8H2,1H3,(H,23,24)(H,20,21,22)/t11-/m1/s1
InChIKeyMUQFWMZBFHOBGB-LLVKDONJSA-N
XLogP3.53
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene?
The IUPAC name of (3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene (CID 146212495) is (3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene.
What is the SMILES notation for (3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene?
The canonical SMILES for (3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene is C[C@H]1Nc2ccc3ncnc(c3n2)NCCCOc2ccc(F)cc21.
What is the InChIKey of (3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene?
The InChIKey is MUQFWMZBFHOBGB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-11-13-9-12(19)3-5-15(13)25-8-2-7-20-18-17-14(21-10-22-18)4-6-16(23-11)24-17/h3-6,9-11H,2,7-8H2,1H3,(H,23,24)(H,20,21,22)/t11-/m1/s1.
What are the key properties of (3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene?
(3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene has a molecular weight of 339.37 g/mol, XLogP of 3.53, 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-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene is sourced from PubChem (CID 146212495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).