(11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C20H22FN7O3 — CID 168841873

IUPAC(11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESC[C@H]1CNC(=O)c2cnn3cc(N4CCOCC4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C20H22FN7O3/c1-12-7-23-19(29)15-10-25-28-11-16(27-2-4-30-5-3-27)17(26-18(15)28)22-8-13-6-14(21)9-24-20(13)31-12/h6,9-12H,2-5,7-8H2,1H3,(H,22,26)(H,23,29)/t12-/m0/s1
InChIKeyNHKZBCHVJAKBLM-LBPRGKRZSA-N
MW427.44 g/mol
LogP1.22
Rot. Bonds1

About (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

(11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 168841873) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[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(11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID168841873
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name(11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESC[C@H]1CNC(=O)c2cnn3cc(N4CCOCC4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C20H22FN7O3/c1-12-7-23-19(29)15-10-25-28-11-16(27-2-4-30-5-3-27)17(26-18(15)28)22-8-13-6-14(21)9-24-20(13)31-12/h6,9-12H,2-5,7-8H2,1H3,(H,22,26)(H,23,29)/t12-/m0/s1
InChIKeyNHKZBCHVJAKBLM-LBPRGKRZSA-N
XLogP1.22
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[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 (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[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 (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 168841873) is (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[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 (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[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 (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[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]1CNC(=O)c2cnn3cc(N4CCOCC4)c(nc23)NCc2cc(F)cnc2O1.
What is the InChIKey of (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is NHKZBCHVJAKBLM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-12-7-23-19(29)15-10-25-28-11-16(27-2-4-30-5-3-27)17(26-18(15)28)22-8-13-6-14(21)9-24-20(13)31-12/h6,9-12H,2-5,7-8H2,1H3,(H,22,26)(H,23,29)/t12-/m0/s1.
What are the key properties of (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
(11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[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 427.44 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[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 168841873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).