(3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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

C38H38F3N11O4 — CID 137291197

IUPAC(3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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
SMILESC[C@H]1Nc2cc(CN(C)C[C@H]3CNC(=O)c4cnn5ccc(nc45)N[C@H](C)c4cc(F)ccc4O3)n3ncc(c3n2)C(=O)N[C@H](CF)COc2ccc(F)cc21
InChIInChI=1S/C38H38F3N11O4/c1-20-27-10-22(40)4-6-31(27)55-19-24(13-39)47-38(54)30-16-44-52-25(12-34(46-20)49-36(30)52)17-50(3)18-26-14-42-37(53)29-15-43-51-9-8-33(48-35(29)51)45-21(2)28-11-23(41)5-7-32(28)56-26/h4-12,15-16,20-21,24,26H,13-14,17-19H2,1-3H3,(H,42,53)(H,45,48)(H,46,49)(H,47,54)/t20-,21-,24-,26-/m1/s1
InChIKeyMYCDMIAYRPQPOL-LXRCUPKFSA-N
MW769.79 g/mol
LogP4.48
Rot. Bonds5

About (3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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 137291197) has the molecular formula C38H38F3N11O4 and a molecular weight of 769.79 g/mol. Its IUPAC name is (3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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 CID137291197
Molecular FormulaC38H38F3N11O4
Molecular Weight769.79 g/mol
Exact Mass769.31
IUPAC Name(3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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
SMILESC[C@H]1Nc2cc(CN(C)C[C@H]3CNC(=O)c4cnn5ccc(nc45)N[C@H](C)c4cc(F)ccc4O3)n3ncc(c3n2)C(=O)N[C@H](CF)COc2ccc(F)cc21
InChIInChI=1S/C38H38F3N11O4/c1-20-27-10-22(40)4-6-31(27)55-19-24(13-39)47-38(54)30-16-44-52-25(12-34(46-20)49-36(30)52)17-50(3)18-26-14-42-37(53)29-15-43-51-9-8-33(48-35(29)51)45-21(2)28-11-23(41)5-7-32(28)56-26/h4-12,15-16,20-21,24,26H,13-14,17-19H2,1-3H3,(H,42,53)(H,45,48)(H,46,49)(H,47,54)/t20-,21-,24-,26-/m1/s1
InChIKeyMYCDMIAYRPQPOL-LXRCUPKFSA-N
XLogP4.48
TPSA164.34 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.79
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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

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Frequently Asked Questions

What is the IUPAC name of (3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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 137291197) is (3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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 C[C@H]1Nc2cc(CN(C)C[C@H]3CNC(=O)c4cnn5ccc(nc45)N[C@H](C)c4cc(F)ccc4O3)n3ncc(c3n2)C(=O)N[C@H](CF)COc2ccc(F)cc21.
What is the InChIKey of (3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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 MYCDMIAYRPQPOL-LXRCUPKFSA-N. The full InChI is InChI=1S/C38H38F3N11O4/c1-20-27-10-22(40)4-6-31(27)55-19-24(13-39)47-38(54)30-16-44-52-25(12-34(46-20)49-36(30)52)17-50(3)18-26-14-42-37(53)29-15-43-51-9-8-33(48-35(29)51)45-21(2)28-11-23(41)5-7-32(28)56-26/h4-12,15-16,20-21,24,26H,13-14,17-19H2,1-3H3,(H,42,53)(H,45,48)(H,46,49)(H,47,54)/t20-,21-,24-,26-/m1/s1.
What are the key properties of (3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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 769.79 g/mol, XLogP of 4.48, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-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-heptaen-11-yl]methyl-methylamino]methyl]-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 137291197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).