(11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-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

C22H20FN7O3 — CID 165087684

IUPAC(11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-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(-c4ccc(=O)n(C)c4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C22H20FN7O3/c1-12-6-25-21(32)16-9-27-30-11-17(13-3-4-18(31)29(2)10-13)19(28-20(16)30)24-7-14-5-15(23)8-26-22(14)33-12/h3-5,8-12H,6-7H2,1-2H3,(H,24,28)(H,25,32)/t12-/m0/s1
InChIKeyWDXCIJSPIORNSZ-LBPRGKRZSA-N
MW449.45 g/mol
LogP1.75
Rot. Bonds1

About (11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-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-(1-methyl-6-oxo-3-pyridinyl)-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 165087684) has the molecular formula C22H20FN7O3 and a molecular weight of 449.45 g/mol. Its IUPAC name is (11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-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-(1-methyl-6-oxo-3-pyridinyl)-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 CID165087684
Molecular FormulaC22H20FN7O3
Molecular Weight449.45 g/mol
Exact Mass449.16
IUPAC Name(11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-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(-c4ccc(=O)n(C)c4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C22H20FN7O3/c1-12-6-25-21(32)16-9-27-30-11-17(13-3-4-18(31)29(2)10-13)19(28-20(16)30)24-7-14-5-15(23)8-26-22(14)33-12/h3-5,8-12H,6-7H2,1-2H3,(H,24,28)(H,25,32)/t12-/m0/s1
InChIKeyWDXCIJSPIORNSZ-LBPRGKRZSA-N
XLogP1.75
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-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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Launch Full Analysis

Related Compounds

(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
1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-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-20-yl]phenyl]-3-methylurea
CID 164992026
(11S)-19-amino-20-(4-aminophenyl)-6-fluoro-11-methyl-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 168841808
(11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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 170014164
propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-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-20-yl]phenyl]carbamate
CID 164982901
CID 174045703
CID 174045703
(4R,6S,7S,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 155379699
6-fluoro-11-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 137284239
(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 146530179
(5S,7R,15R)-10-fluoro-15-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553803
(11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-20-phenyl-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-heptaene-16-carbonitrile
CID 168841870
(3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
CID 146662773

Frequently Asked Questions

What is the IUPAC name of (11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-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-(1-methyl-6-oxo-3-pyridinyl)-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 165087684) is (11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-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-(1-methyl-6-oxo-3-pyridinyl)-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-(1-methyl-6-oxo-3-pyridinyl)-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(-c4ccc(=O)n(C)c4)c(nc23)NCc2cc(F)cnc2O1.
What is the InChIKey of (11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-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 WDXCIJSPIORNSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20FN7O3/c1-12-6-25-21(32)16-9-27-30-11-17(13-3-4-18(31)29(2)10-13)19(28-20(16)30)24-7-14-5-15(23)8-26-22(14)33-12/h3-5,8-12H,6-7H2,1-2H3,(H,24,28)(H,25,32)/t12-/m0/s1.
What are the key properties of (11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-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-(1-methyl-6-oxo-3-pyridinyl)-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 449.45 g/mol, XLogP of 1.75, 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-(1-methyl-6-oxo-3-pyridinyl)-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 165087684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).