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

C19H20FN5O2 — CID 175772225

IUPAC(3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one
SMILESC[C@H]1CNC(=O)c2nn(C)c3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=1S/C19H20FN5O2/c1-10-9-21-19(26)18-17-14(25(3)24-18)5-7-16(23-17)22-11(2)13-8-12(20)4-6-15(13)27-10/h4-8,10-11H,9H2,1-3H3,(H,21,26)(H,22,23)/t10-,11+/m0/s1
InChIKeyWWMFQQROSZMCGF-WDEREUQCSA-N
MW369.40 g/mol
LogP2.79
Rot. Bonds

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

(3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one (PubChem CID 175772225) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is (3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one.

Molecular Properties

Compound Name(3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one
PubChem CID175772225
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name(3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one
SMILESC[C@H]1CNC(=O)c2nn(C)c3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=1S/C19H20FN5O2/c1-10-9-21-19(26)18-17-14(25(3)24-18)5-7-16(23-17)22-11(2)13-8-12(20)4-6-15(13)27-10/h4-8,10-11H,9H2,1-3H3,(H,21,26)(H,22,23)/t10-,11+/m0/s1
InChIKeyWWMFQQROSZMCGF-WDEREUQCSA-N
XLogP2.79
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one?
The IUPAC name of (3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one (CID 175772225) is (3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one.
What is the SMILES notation for (3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one?
The canonical SMILES for (3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one is C[C@H]1CNC(=O)c2nn(C)c3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.
What is the InChIKey of (3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one?
The InChIKey is WWMFQQROSZMCGF-WDEREUQCSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-10-9-21-19(26)18-17-14(25(3)24-18)5-7-16(23-17)22-11(2)13-8-12(20)4-6-15(13)27-10/h4-8,10-11H,9H2,1-3H3,(H,21,26)(H,22,23)/t10-,11+/m0/s1.
What are the key properties of (3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one?
(3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one has a molecular weight of 369.40 g/mol, XLogP of 2.79, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S)-6-fluoro-3,11,17-trimethyl-10-oxa-2,13,16,17,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one is sourced from PubChem (CID 175772225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).