(11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one

C33H42F3N3O3 — CID 142220144

IUPAC(11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one
SMILESC/C1=C/COc2ccccc2C(c2ccc(OC(F)(F)F)cc2)N2CCN(C(=O)CC3CCN1CC3)C(C(C)(C)C)C2
InChIInChI=1S/C33H42F3N3O3/c1-23-15-20-41-28-8-6-5-7-27(28)31(25-9-11-26(12-10-25)42-33(34,35)36)38-18-19-39(29(22-38)32(2,3)4)30(40)21-24-13-16-37(23)17-14-24/h5-12,15,24,29,31H,13-14,16-22H2,1-4H3/b23-15-
InChIKeyQZTDZRQMUYZQND-HAHDFKILSA-N
MW585.71 g/mol
LogP6.63
Rot. Bonds2

About (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one

(11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one (PubChem CID 142220144) has the molecular formula C33H42F3N3O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one.

Molecular Properties

Compound Name(11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one
PubChem CID142220144
Molecular FormulaC33H42F3N3O3
Molecular Weight585.71 g/mol
Exact Mass585.32
IUPAC Name(11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one
SMILESC/C1=C/COc2ccccc2C(c2ccc(OC(F)(F)F)cc2)N2CCN(C(=O)CC3CCN1CC3)C(C(C)(C)C)C2
InChIInChI=1S/C33H42F3N3O3/c1-23-15-20-41-28-8-6-5-7-27(28)31(25-9-11-26(12-10-25)42-33(34,35)36)38-18-19-39(29(22-38)32(2,3)4)30(40)21-24-13-16-37(23)17-14-24/h5-12,15,24,29,31H,13-14,16-22H2,1-4H3/b23-15-
InChIKeyQZTDZRQMUYZQND-HAHDFKILSA-N
XLogP6.63
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one?
The IUPAC name of (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one (CID 142220144) is (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one.
What is the SMILES notation for (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one?
The canonical SMILES for (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one is C/C1=C/COc2ccccc2C(c2ccc(OC(F)(F)F)cc2)N2CCN(C(=O)CC3CCN1CC3)C(C(C)(C)C)C2.
What is the InChIKey of (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one?
The InChIKey is QZTDZRQMUYZQND-HAHDFKILSA-N. The full InChI is InChI=1S/C33H42F3N3O3/c1-23-15-20-41-28-8-6-5-7-27(28)31(25-9-11-26(12-10-25)42-33(34,35)36)38-18-19-39(29(22-38)32(2,3)4)30(40)21-24-13-16-37(23)17-14-24/h5-12,15,24,29,31H,13-14,16-22H2,1-4H3/b23-15-.
What are the key properties of (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one?
(11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one has a molecular weight of 585.71 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-20-tert-butyl-12-methyl-2-[4-(trifluoromethoxy)phenyl]-9-oxa-1,13,19-triazatetracyclo[17.2.2.213,16.03,8]pentacosa-3,5,7,11-tetraen-18-one is sourced from PubChem (CID 142220144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).