(3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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

C18H17BrFN5O2 — CID 137299667

IUPAC(3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)cc(Br)c2O1
InChIInChI=1S/C18H17BrFN5O2/c1-9-7-21-18(26)13-8-22-25-4-3-15(24-17(13)25)23-10(2)12-5-11(20)6-14(19)16(12)27-9/h3-6,8-10H,7H2,1-2H3,(H,21,26)(H,23,24)/t9-,10+/m0/s1
InChIKeyURGWBPIHHNTONF-VHSXEESVSA-N
MW434.27 g/mol
LogP3.31
Rot. Bonds

About (3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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)-8-bromo-6-fluoro-3,11-dimethyl-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 137299667) has the molecular formula C18H17BrFN5O2 and a molecular weight of 434.27 g/mol. Its IUPAC name is (3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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)-8-bromo-6-fluoro-3,11-dimethyl-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 CID137299667
Molecular FormulaC18H17BrFN5O2
Molecular Weight434.27 g/mol
Exact Mass433.05
IUPAC Name(3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)cc(Br)c2O1
InChIInChI=1S/C18H17BrFN5O2/c1-9-7-21-18(26)13-8-22-25-4-3-15(24-17(13)25)23-10(2)12-5-11(20)6-14(19)16(12)27-9/h3-6,8-10H,7H2,1-2H3,(H,21,26)(H,23,24)/t9-,10+/m0/s1
InChIKeyURGWBPIHHNTONF-VHSXEESVSA-N
XLogP3.31
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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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Related Compounds

(2R,14R)-19-fluoro-2-methyl-16,22-dioxa-3,5,7,8,12-pentazapentacyclo[12.6.2.24,7.06,10.017,21]tetracosa-1(21),4,6(10),8,17,19,23-heptaen-11-one
CID 155324098
(3R)-6,8-difluoro-3-methyl-11-methylidene-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 142279121
(3R,11S)-5-chloro-6-fluoro-3,11-dimethyl-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 137299659
(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
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
(3R,11R)-6-fluoro-3-methyl-11-propanoyl-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 152993989
(3R,12R)-6-fluoro-3,12-dimethyl-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 136953043
(4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one
CID 147504643
11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 145224666
(3R,11R)-3-ethynyl-6-fluoro-11-methyl-10-oxa-2,14,18,19,22-pentazapentacyclo[14.5.2.18,11.04,9.019,23]tetracosa-1(22),4,6,8,16(23),17,20-heptaen-15-one
CID 155324299
(3R,12R)-6-fluoro-12-(1-fluoroethyl)-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 139501067
(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

Frequently Asked Questions

What is the IUPAC name of (3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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)-8-bromo-6-fluoro-3,11-dimethyl-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 137299667) is (3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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)-8-bromo-6-fluoro-3,11-dimethyl-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)-8-bromo-6-fluoro-3,11-dimethyl-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]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)cc(Br)c2O1.
What is the InChIKey of (3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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 URGWBPIHHNTONF-VHSXEESVSA-N. The full InChI is InChI=1S/C18H17BrFN5O2/c1-9-7-21-18(26)13-8-22-25-4-3-15(24-17(13)25)23-10(2)12-5-11(20)6-14(19)16(12)27-9/h3-6,8-10H,7H2,1-2H3,(H,21,26)(H,23,24)/t9-,10+/m0/s1.
What are the key properties of (3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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)-8-bromo-6-fluoro-3,11-dimethyl-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 434.27 g/mol, XLogP of 3.31, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-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 137299667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).