(11S)-6-fluoro-11-methyl-20-pyridin-2-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

C21H18FN7O2 — CID 165030622

IUPAC(11S)-6-fluoro-11-methyl-20-pyridin-2-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(-c4ccccn4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C21H18FN7O2/c1-12-7-25-20(30)15-10-27-29-11-16(17-4-2-3-5-23-17)18(28-19(15)29)24-8-13-6-14(22)9-26-21(13)31-12/h2-6,9-12H,7-8H2,1H3,(H,24,28)(H,25,30)/t12-/m0/s1
InChIKeyMPDLGRLZRRBSJB-LBPRGKRZSA-N
MW419.42 g/mol
LogP2.45
Rot. Bonds1

About (11S)-6-fluoro-11-methyl-20-pyridin-2-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-pyridin-2-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 165030622) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is (11S)-6-fluoro-11-methyl-20-pyridin-2-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-pyridin-2-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 CID165030622
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name(11S)-6-fluoro-11-methyl-20-pyridin-2-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(-c4ccccn4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C21H18FN7O2/c1-12-7-25-20(30)15-10-27-29-11-16(17-4-2-3-5-23-17)18(28-19(15)29)24-8-13-6-14(22)9-26-21(13)31-12/h2-6,9-12H,7-8H2,1H3,(H,24,28)(H,25,30)/t12-/m0/s1
InChIKeyMPDLGRLZRRBSJB-LBPRGKRZSA-N
XLogP2.45
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11S)-6-fluoro-11-methyl-20-pyridin-2-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-pyridin-2-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-pyridin-2-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 165030622) is (11S)-6-fluoro-11-methyl-20-pyridin-2-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-pyridin-2-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-pyridin-2-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(-c4ccccn4)c(nc23)NCc2cc(F)cnc2O1.
What is the InChIKey of (11S)-6-fluoro-11-methyl-20-pyridin-2-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 MPDLGRLZRRBSJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18FN7O2/c1-12-7-25-20(30)15-10-27-29-11-16(17-4-2-3-5-23-17)18(28-19(15)29)24-8-13-6-14(22)9-26-21(13)31-12/h2-6,9-12H,7-8H2,1H3,(H,24,28)(H,25,30)/t12-/m0/s1.
What are the key properties of (11S)-6-fluoro-11-methyl-20-pyridin-2-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-pyridin-2-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 419.42 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-fluoro-11-methyl-20-pyridin-2-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 165030622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).