(3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

C20H20FN5O3 — CID 155324147

IUPAC(3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESCOC[C@@]12CNC(=O)c3cnn4ccc(nc34)N[C@H](C)c3cc(F)cc(c3O1)C2
InChIInChI=1S/C20H20FN5O3/c1-11-14-6-13(21)5-12-7-20(10-28-2,29-17(12)14)9-22-19(27)15-8-23-26-4-3-16(24-11)25-18(15)26/h3-6,8,11H,7,9-10H2,1-2H3,(H,22,27)(H,24,25)/t11-,20-/m1/s1
InChIKeyZBTADFYRGPHVEO-BIBXISHDSA-N
MW397.41 g/mol
LogP2.11
Rot. Bonds2

About (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

(3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (PubChem CID 155324147) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
PubChem CID155324147
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name(3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESCOC[C@@]12CNC(=O)c3cnn4ccc(nc34)N[C@H](C)c3cc(F)cc(c3O1)C2
InChIInChI=1S/C20H20FN5O3/c1-11-14-6-13(21)5-12-7-20(10-28-2,29-17(12)14)9-22-19(27)15-8-23-26-4-3-16(24-11)25-18(15)26/h3-6,8,11H,7,9-10H2,1-2H3,(H,22,27)(H,24,25)/t11-,20-/m1/s1
InChIKeyZBTADFYRGPHVEO-BIBXISHDSA-N
XLogP2.11
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The IUPAC name of (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (CID 155324147) is (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The canonical SMILES for (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is COC[C@@]12CNC(=O)c3cnn4ccc(nc34)N[C@H](C)c3cc(F)cc(c3O1)C2.
What is the InChIKey of (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The InChIKey is ZBTADFYRGPHVEO-BIBXISHDSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-11-14-6-13(21)5-12-7-20(10-28-2,29-17(12)14)9-22-19(27)15-8-23-26-4-3-16(24-11)25-18(15)26/h3-6,8,11H,7,9-10H2,1-2H3,(H,22,27)(H,24,25)/t11-,20-/m1/s1.
What are the key properties of (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
(3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one has a molecular weight of 397.41 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11R)-6-fluoro-11-(methoxymethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 155324147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).