(2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C29H35F2N5O5 — CID 72705167

IUPAC(2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](CC(F)F)OC(=O)C(C)(C)/C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C29H35F2N5O5/c1-16-20-10-9-19-8-7-18(14-22(19)34-20)11-12-29(3,4)28(40)41-23(15-24(30)31)26(38)33-17(2)27(39)36-13-5-6-21(35-36)25(37)32-16/h7-12,14,16-17,21,23-24,35H,5-6,13,15H2,1-4H3,(H,32,37)(H,33,38)/b12-11-/t16-,17+,21+,23+/m1/s1
InChIKeyIFVCOSIWMRTEIF-NVLCPLKVSA-N
MW571.63 g/mol
LogP3.03
Rot. Bonds2

About (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 72705167) has the molecular formula C29H35F2N5O5 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
PubChem CID72705167
Molecular FormulaC29H35F2N5O5
Molecular Weight571.63 g/mol
Exact Mass571.26
IUPAC Name(2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](CC(F)F)OC(=O)C(C)(C)/C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C29H35F2N5O5/c1-16-20-10-9-19-8-7-18(14-22(19)34-20)11-12-29(3,4)28(40)41-23(15-24(30)31)26(38)33-17(2)27(39)36-13-5-6-21(35-36)25(37)32-16/h7-12,14,16-17,21,23-24,35H,5-6,13,15H2,1-4H3,(H,32,37)(H,33,38)/b12-11-/t16-,17+,21+,23+/m1/s1
InChIKeyIFVCOSIWMRTEIF-NVLCPLKVSA-N
XLogP3.03
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 72705167) is (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is C[C@@H]1NC(=O)[C@H](CC(F)F)OC(=O)C(C)(C)/C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The InChIKey is IFVCOSIWMRTEIF-NVLCPLKVSA-N. The full InChI is InChI=1S/C29H35F2N5O5/c1-16-20-10-9-19-8-7-18(14-22(19)34-20)11-12-29(3,4)28(40)41-23(15-24(30)31)26(38)33-17(2)27(39)36-13-5-6-21(35-36)25(37)32-16/h7-12,14,16-17,21,23-24,35H,5-6,13,15H2,1-4H3,(H,32,37)(H,33,38)/b12-11-/t16-,17+,21+,23+/m1/s1.
What are the key properties of (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 571.63 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18Z)-14-(2,2-difluoroethyl)-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72705167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).