(16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one

C20H19FN6O2 — CID 139553400

IUPAC(16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
SMILESC[C@@H]1COc2ncc(F)cc2C23CC2CCN3c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C20H19FN6O2/c1-11-10-29-19-15(6-13(21)8-22-19)20-7-12(20)2-4-26(20)16-3-5-27-17(25-16)14(9-23-27)18(28)24-11/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3,(H,24,28)/t11-,12?,20?/m1/s1
InChIKeyGWBVBLVGPBGBPS-BMTQXLHTSA-N
MW394.41 g/mol
LogP1.90
Rot. Bonds

About (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one

(16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one (PubChem CID 139553400) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one.

Molecular Properties

Compound Name(16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
PubChem CID139553400
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name(16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
SMILESC[C@@H]1COc2ncc(F)cc2C23CC2CCN3c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C20H19FN6O2/c1-11-10-29-19-15(6-13(21)8-22-19)20-7-12(20)2-4-26(20)16-3-5-27-17(25-16)14(9-23-27)18(28)24-11/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3,(H,24,28)/t11-,12?,20?/m1/s1
InChIKeyGWBVBLVGPBGBPS-BMTQXLHTSA-N
XLogP1.90
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?
The IUPAC name of (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one (CID 139553400) is (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one.
What is the SMILES notation for (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?
The canonical SMILES for (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one is C[C@@H]1COc2ncc(F)cc2C23CC2CCN3c2ccn3ncc(c3n2)C(=O)N1.
What is the InChIKey of (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?
The InChIKey is GWBVBLVGPBGBPS-BMTQXLHTSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-11-10-29-19-15(6-13(21)8-22-19)20-7-12(20)2-4-26(20)16-3-5-27-17(25-16)14(9-23-27)18(28)24-11/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3,(H,24,28)/t11-,12?,20?/m1/s1.
What are the key properties of (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?
(16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one has a molecular weight of 394.41 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one is sourced from PubChem (CID 139553400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).