(11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

C29H34F3N5O4 — CID 135116562

IUPAC(11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCN(Cc1cccc(C(F)(F)F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C29H34F3N5O4/c1-19(2)26-28(39)34-10-12-37-11-9-33-27(37)21-7-8-23(40-3)24(16-21)41-14-13-36(18-25(38)35-26)17-20-5-4-6-22(15-20)29(30,31)32/h4-9,11,15-16,19,26H,10,12-14,17-18H2,1-3H3,(H,34,39)(H,35,38)/t26-/m1/s1
InChIKeyMUADEUMHSSUTSD-AREMUKBSSA-N
MW573.62 g/mol
LogP3.73
Rot. Bonds4

About (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

(11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (PubChem CID 135116562) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.

Molecular Properties

Compound Name(11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
PubChem CID135116562
Molecular FormulaC29H34F3N5O4
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC Name(11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCN(Cc1cccc(C(F)(F)F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C29H34F3N5O4/c1-19(2)26-28(39)34-10-12-37-11-9-33-27(37)21-7-8-23(40-3)24(16-21)41-14-13-36(18-25(38)35-26)17-20-5-4-6-22(15-20)29(30,31)32/h4-9,11,15-16,19,26H,10,12-14,17-18H2,1-3H3,(H,34,39)(H,35,38)/t26-/m1/s1
InChIKeyMUADEUMHSSUTSD-AREMUKBSSA-N
XLogP3.73
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The IUPAC name of (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (CID 135116562) is (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.
What is the SMILES notation for (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The canonical SMILES for (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is COc1ccc2cc1OCCN(Cc1cccc(C(F)(F)F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2.
What is the InChIKey of (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The InChIKey is MUADEUMHSSUTSD-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-19(2)26-28(39)34-10-12-37-11-9-33-27(37)21-7-8-23(40-3)24(16-21)41-14-13-36(18-25(38)35-26)17-20-5-4-6-22(15-20)29(30,31)32/h4-9,11,15-16,19,26H,10,12-14,17-18H2,1-3H3,(H,34,39)(H,35,38)/t26-/m1/s1.
What are the key properties of (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
(11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione has a molecular weight of 573.62 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-20-methoxy-11-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is sourced from PubChem (CID 135116562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).