(6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane

C22H39FN4O — CID 175857183

IUPAC(6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane
SMILESC[C@@H]1CCNC2CCNC3CCC(NC23)N2OCC[C@@H]2C2CC(F)CCC2C1
InChIInChI=1S/C22H39FN4O/c1-14-6-9-24-19-7-10-25-18-4-5-21(26-22(18)19)27-20(8-11-28-27)17-13-16(23)3-2-15(17)12-14/h14-22,24-26H,2-13H2,1H3/t14-,15?,16?,17?,18?,19?,20-,21?,22?/m1/s1
InChIKeyVUICVNRQNJRGAB-UOIWAFJHSA-N
MW394.58 g/mol
LogP2.57
Rot. Bonds

About (6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane

(6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane (PubChem CID 175857183) has the molecular formula C22H39FN4O and a molecular weight of 394.58 g/mol. Its IUPAC name is (6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane.

Molecular Properties

Compound Name(6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane
PubChem CID175857183
Molecular FormulaC22H39FN4O
Molecular Weight394.58 g/mol
Exact Mass394.31
IUPAC Name(6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane
SMILESC[C@@H]1CCNC2CCNC3CCC(NC23)N2OCC[C@@H]2C2CC(F)CCC2C1
InChIInChI=1S/C22H39FN4O/c1-14-6-9-24-19-7-10-25-18-4-5-21(26-22(18)19)27-20(8-11-28-27)17-13-16(23)3-2-15(17)12-14/h14-22,24-26H,2-13H2,1H3/t14-,15?,16?,17?,18?,19?,20-,21?,22?/m1/s1
InChIKeyVUICVNRQNJRGAB-UOIWAFJHSA-N
XLogP2.57
TPSA48.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane?
The IUPAC name of (6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane (CID 175857183) is (6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane.
What is the SMILES notation for (6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane?
The canonical SMILES for (6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane is C[C@@H]1CCNC2CCNC3CCC(NC23)N2OCC[C@@H]2C2CC(F)CCC2C1.
What is the InChIKey of (6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane?
The InChIKey is VUICVNRQNJRGAB-UOIWAFJHSA-N. The full InChI is InChI=1S/C22H39FN4O/c1-14-6-9-24-19-7-10-25-18-4-5-21(26-22(18)19)27-20(8-11-28-27)17-13-16(23)3-2-15(17)12-14/h14-22,24-26H,2-13H2,1H3/t14-,15?,16?,17?,18?,19?,20-,21?,22?/m1/s1.
What are the key properties of (6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane?
(6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane has a molecular weight of 394.58 g/mol, XLogP of 2.57, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane is sourced from PubChem (CID 175857183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).