(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

C21H18FN5O2 — CID 155324299

IUPAC(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
SMILESC#C[C@H]1Nc2ccn3ncc(c3n2)C(=O)NCC[C@@]2(C)Cc3cc(F)cc1c3O2
InChIInChI=1S/C21H18FN5O2/c1-3-16-14-9-13(22)8-12-10-21(2,29-18(12)14)5-6-23-20(28)15-11-24-27-7-4-17(25-16)26-19(15)27/h1,4,7-9,11,16H,5-6,10H2,2H3,(H,23,28)(H,25,26)/t16-,21+/m1/s1
InChIKeyGLQZAEUDEQPAML-IERDGZPVSA-N
MW391.41 g/mol
LogP2.48
Rot. Bonds

About (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

(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 (PubChem CID 155324299) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155324299
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name(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
SMILESC#C[C@H]1Nc2ccn3ncc(c3n2)C(=O)NCC[C@@]2(C)Cc3cc(F)cc1c3O2
InChIInChI=1S/C21H18FN5O2/c1-3-16-14-9-13(22)8-12-10-21(2,29-18(12)14)5-6-23-20(28)15-11-24-27-7-4-17(25-16)26-19(15)27/h1,4,7-9,11,16H,5-6,10H2,2H3,(H,23,28)(H,25,26)/t16-,21+/m1/s1
InChIKeyGLQZAEUDEQPAML-IERDGZPVSA-N
XLogP2.48
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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
(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
(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
(9S)-14-fluoro-10-oxa-3,18,22,23,26-pentazapentacyclo[17.5.2.04,9.011,16.022,25]hexacosa-1(25),11(16),12,14,19(26),20,23-heptaen-2-one
CID 145224611
(1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one
CID 167024440
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@H]1Nc2ccn3ncc(c3n2)C(=O)NCC[C@@]2(C)Cc3cc(F)cc1c3O2.
What is the InChIKey of (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?
The InChIKey is GLQZAEUDEQPAML-IERDGZPVSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-3-16-14-9-13(22)8-12-10-21(2,29-18(12)14)5-6-23-20(28)15-11-24-27-7-4-17(25-16)26-19(15)27/h1,4,7-9,11,16H,5-6,10H2,2H3,(H,23,28)(H,25,26)/t16-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.41 g/mol, XLogP of 2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155324299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).