(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

C19H19F2N5O2 — CID 139501067

IUPAC(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
SMILESCC(F)[C@H]1COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C19H19F2N5O2/c1-10(20)15-9-28-16-4-3-12(21)7-13(16)11(2)23-17-5-6-26-18(25-17)14(8-22-26)19(27)24-15/h3-8,10-11,15H,9H2,1-2H3,(H,23,25)(H,24,27)/t10?,11-,15-/m1/s1
InChIKeyCAMZHVSOIXTMIX-HUFXEGEASA-N
MW387.39 g/mol
LogP2.89
Rot. Bonds1

About (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

(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 (PubChem CID 139501067) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139501067
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name(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
SMILESCC(F)[C@H]1COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C19H19F2N5O2/c1-10(20)15-9-28-16-4-3-12(21)7-13(16)11(2)23-17-5-6-26-18(25-17)14(8-22-26)19(27)24-15/h3-8,10-11,15H,9H2,1-2H3,(H,23,25)(H,24,27)/t10?,11-,15-/m1/s1
InChIKeyCAMZHVSOIXTMIX-HUFXEGEASA-N
XLogP2.89
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,12S)-12-(difluoromethyl)-6-fluoro-3-methyl-14-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-heptaene
CID 137291118
(3R,12R)-12-ethyl-6-fluoro-3-methyl-14-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-heptaene
CID 137291109
(3R,12S)-12-ethyl-6-fluoro-3-methyl-14-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-heptaene
CID 137291105
(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,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
(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,12E)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,12,15(22),16,19-octaen-14-ol
CID 167076895
ethane;6-fluoro-12-(hydroxymethyl)-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 145224662
(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 155449385
(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one
CID 146209368
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(F)[C@H]1COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc(c3n2)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is CAMZHVSOIXTMIX-HUFXEGEASA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-10(20)15-9-28-16-4-3-12(21)7-13(16)11(2)23-17-5-6-26-18(25-17)14(8-22-26)19(27)24-15/h3-8,10-11,15H,9H2,1-2H3,(H,23,25)(H,24,27)/t10?,11-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 387.39 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139501067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).