(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C20H23FN6O2 — CID 137157933

IUPAC(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)NC[C@@H](CN(C)C)Oc2ccc(F)cc21
InChIInChI=1S/C20H23FN6O2/c1-12-15-8-13(21)4-5-17(15)29-14(11-26(2)3)9-22-20(28)16-10-23-27-7-6-18(24-12)25-19(16)27/h4-8,10,12,14H,9,11H2,1-3H3,(H,22,28)(H,24,25)/t12-,14+/m1/s1
InChIKeyYWBHJTASDGNOFD-OCCSQVGLSA-N
MW398.44 g/mol
LogP2.09
Rot. Bonds2

About (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 137157933) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID137157933
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)NC[C@@H](CN(C)C)Oc2ccc(F)cc21
InChIInChI=1S/C20H23FN6O2/c1-12-15-8-13(21)4-5-17(15)29-14(11-26(2)3)9-22-20(28)16-10-23-27-7-6-18(24-12)25-19(16)27/h4-8,10,12,14H,9,11H2,1-3H3,(H,22,28)(H,24,25)/t12-,14+/m1/s1
InChIKeyYWBHJTASDGNOFD-OCCSQVGLSA-N
XLogP2.09
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 137157933) is (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is C[C@H]1Nc2ccn3ncc(c3n2)C(=O)NC[C@@H](CN(C)C)Oc2ccc(F)cc21.
What is the InChIKey of (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is YWBHJTASDGNOFD-OCCSQVGLSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-12-15-8-13(21)4-5-17(15)29-14(11-26(2)3)9-22-20(28)16-10-23-27-7-6-18(24-12)25-19(16)27/h4-8,10,12,14H,9,11H2,1-3H3,(H,22,28)(H,24,25)/t12-,14+/m1/s1.
What are the key properties of (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 398.44 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 137157933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).