(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

C20H20FN5O3 — CID 152993989

IUPAC(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
SMILESCCC(=O)[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=1S/C20H20FN5O3/c1-3-15(27)17-10-22-20(28)14-9-23-26-7-6-18(25-19(14)26)24-11(2)13-8-12(21)4-5-16(13)29-17/h4-9,11,17H,3,10H2,1-2H3,(H,22,28)(H,24,25)/t11-,17-/m1/s1
InChIKeyUWVNIOSUIOYJEF-PIGZYNQJSA-N
MW397.41 g/mol
LogP2.51
Rot. Bonds2

About (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

(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 (PubChem CID 152993989) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID152993989
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name(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
SMILESCCC(=O)[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=1S/C20H20FN5O3/c1-3-15(27)17-10-22-20(28)14-9-23-26-7-6-18(25-19(14)26)24-11(2)13-8-12(21)4-5-16(13)29-17/h4-9,11,17H,3,10H2,1-2H3,(H,22,28)(H,24,25)/t11-,17-/m1/s1
InChIKeyUWVNIOSUIOYJEF-PIGZYNQJSA-N
XLogP2.51
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,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
6-fluoro-14-oxo-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-11-carboxamide
CID 136953047
6-fluoro-N-methyl-14-oxo-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-11-carboxamide
CID 145224624
(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
(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,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
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,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,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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.
What is the InChIKey of (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?
The InChIKey is UWVNIOSUIOYJEF-PIGZYNQJSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-3-15(27)17-10-22-20(28)14-9-23-26-7-6-18(25-19(14)26)24-11(2)13-8-12(21)4-5-16(13)29-17/h4-9,11,17H,3,10H2,1-2H3,(H,22,28)(H,24,25)/t11-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.41 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 152993989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).