(5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one

C20H19FN6O2 — CID 139552529

IUPAC(5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one
SMILESC[C@H]1CNC(=O)c2cnc3ccc(nn23)N2CC[C@H]3C[C@]32c2cc(F)cnc2O1
InChIInChI=1S/C20H19FN6O2/c1-11-8-23-18(28)15-10-22-16-2-3-17(25-27(15)16)26-5-4-12-7-20(12,26)14-6-13(21)9-24-19(14)29-11/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,23,28)/t11-,12-,20+/m0/s1
InChIKeyUYAJMRWZYKCZNV-JOOBJXAISA-N
MW394.41 g/mol
LogP1.90
Rot. Bonds

About (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one

(5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one (PubChem CID 139552529) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one.

Molecular Properties

Compound Name(5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one
PubChem CID139552529
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name(5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one
SMILESC[C@H]1CNC(=O)c2cnc3ccc(nn23)N2CC[C@H]3C[C@]32c2cc(F)cnc2O1
InChIInChI=1S/C20H19FN6O2/c1-11-8-23-18(28)15-10-22-16-2-3-17(25-27(15)16)26-5-4-12-7-20(12,26)14-6-13(21)9-24-19(14)29-11/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,23,28)/t11-,12-,20+/m0/s1
InChIKeyUYAJMRWZYKCZNV-JOOBJXAISA-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 (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one?
The IUPAC name of (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one (CID 139552529) is (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one.
What is the SMILES notation for (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one?
The canonical SMILES for (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one is C[C@H]1CNC(=O)c2cnc3ccc(nn23)N2CC[C@H]3C[C@]32c2cc(F)cnc2O1.
What is the InChIKey of (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one?
The InChIKey is UYAJMRWZYKCZNV-JOOBJXAISA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-11-8-23-18(28)15-10-22-16-2-3-17(25-27(15)16)26-5-4-12-7-20(12,26)14-6-13(21)9-24-19(14)29-11/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,23,28)/t11-,12-,20+/m0/s1.
What are the key properties of (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one?
(5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-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 (5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one is sourced from PubChem (CID 139552529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).