(8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene

C23H27FN6O — CID 130354067

IUPAC(8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
SMILESCN1CCN2C[C@H](CN3CCC[C@H]3C2)Oc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C23H27FN6O/c1-27-9-10-28-13-16-3-2-7-29(16)15-18(14-28)31-17-4-5-21(24)19(11-17)20-12-25-30-8-6-22(27)26-23(20)30/h4-6,8,11-12,16,18H,2-3,7,9-10,13-15H2,1H3/t16-,18+/m0/s1
InChIKeySWFYTWFKWTZELX-FUHWJXTLSA-N
MW422.51 g/mol
LogP2.51
Rot. Bonds

About (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene

(8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene (PubChem CID 130354067) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene.

Molecular Properties

Compound Name(8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
PubChem CID130354067
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name(8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
SMILESCN1CCN2C[C@H](CN3CCC[C@H]3C2)Oc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C23H27FN6O/c1-27-9-10-28-13-16-3-2-7-29(16)15-18(14-28)31-17-4-5-21(24)19(11-17)20-12-25-30-8-6-22(27)26-23(20)30/h4-6,8,11-12,16,18H,2-3,7,9-10,13-15H2,1H3/t16-,18+/m0/s1
InChIKeySWFYTWFKWTZELX-FUHWJXTLSA-N
XLogP2.51
TPSA49.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene?
The IUPAC name of (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene (CID 130354067) is (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene.
What is the SMILES notation for (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene?
The canonical SMILES for (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene is CN1CCN2C[C@H](CN3CCC[C@H]3C2)Oc2ccc(F)c(c2)-c2cnn3ccc1nc23.
What is the InChIKey of (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene?
The InChIKey is SWFYTWFKWTZELX-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-27-9-10-28-13-16-3-2-7-29(16)15-18(14-28)31-17-4-5-21(24)19(11-17)20-12-25-30-8-6-22(27)26-23(20)30/h4-6,8,11-12,16,18H,2-3,7,9-10,13-15H2,1H3/t16-,18+/m0/s1.
What are the key properties of (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene?
(8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene has a molecular weight of 422.51 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene is sourced from PubChem (CID 130354067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).