(5S,7R,15R)-10-fluoro-15-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 139553803

IUPAC(5S,7R,15R)-10-fluoro-15-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]1CNC(=O)c2cnn3ccc(nc23)N2CC[C@H]3C[C@]32c2cc(F)cnc2O1
InChIInChI=1S/C20H19FN6O2/c1-11-8-22-18(28)14-10-24-27-5-3-16(25-17(14)27)26-4-2-12-7-20(12,26)15-6-13(21)9-23-19(15)29-11/h3,5-6,9-12H,2,4,7-8H2,1H3,(H,22,28)/t11-,12+,20-/m1/s1
InChIKeyUWVXZRWIBMVKLF-XAAFQQQXSA-N
MW394.41 g/mol
LogP1.90
Rot. Bonds

About (5S,7R,15R)-10-fluoro-15-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

(5S,7R,15R)-10-fluoro-15-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 139553803) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is (5S,7R,15R)-10-fluoro-15-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(5S,7R,15R)-10-fluoro-15-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 CID139553803
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name(5S,7R,15R)-10-fluoro-15-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]1CNC(=O)c2cnn3ccc(nc23)N2CC[C@H]3C[C@]32c2cc(F)cnc2O1
InChIInChI=1S/C20H19FN6O2/c1-11-8-22-18(28)14-10-24-27-5-3-16(25-17(14)27)26-4-2-12-7-20(12,26)15-6-13(21)9-23-19(15)29-11/h3,5-6,9-12H,2,4,7-8H2,1H3,(H,22,28)/t11-,12+,20-/m1/s1
InChIKeyUWVXZRWIBMVKLF-XAAFQQQXSA-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,15R)-10-fluoro-15-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 (5S,7R,15R)-10-fluoro-15-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 (5S,7R,15R)-10-fluoro-15-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 139553803) is (5S,7R,15R)-10-fluoro-15-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 (5S,7R,15R)-10-fluoro-15-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 (5S,7R,15R)-10-fluoro-15-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]1CNC(=O)c2cnn3ccc(nc23)N2CC[C@H]3C[C@]32c2cc(F)cnc2O1.
What is the InChIKey of (5S,7R,15R)-10-fluoro-15-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 UWVXZRWIBMVKLF-XAAFQQQXSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-11-8-22-18(28)14-10-24-27-5-3-16(25-17(14)27)26-4-2-12-7-20(12,26)15-6-13(21)9-23-19(15)29-11/h3,5-6,9-12H,2,4,7-8H2,1H3,(H,22,28)/t11-,12+,20-/m1/s1.
What are the key properties of (5S,7R,15R)-10-fluoro-15-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?
(5S,7R,15R)-10-fluoro-15-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 (5S,7R,15R)-10-fluoro-15-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 139553803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).