11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

About 11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (PubChem CID 166871917) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is 11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.

Molecular Properties

Compound Name	11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
PubChem CID	166871917
Molecular Formula	C27H28F3N5O4
Molecular Weight	543.55 g/mol
Exact Mass	543.21
IUPAC Name	11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILES	O=C1NCCCCOCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2ccc1cc2OC(F)(F)F
InChI	InChI=1S/C27H28F3N5O4/c28-27(29,30)39-24-16-18-3-5-21(24)22-7-9-32-26(34-22)33-20-4-6-23(35-10-13-37-14-11-35)19(15-20)17-38-12-2-1-8-31-25(18)36/h3-7,9,15-16H,1-2,8,10-14,17H2,(H,31,36)(H,32,33,34)
InChIKey	XCFCJUPRXXDHGE-UHFFFAOYSA-N
XLogP	4.66
TPSA	97.84 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?

The IUPAC name of 11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (CID 166871917) is 11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.

What is the SMILES notation for 11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?

The canonical SMILES for 11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is O=C1NCCCCOCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2ccc1cc2OC(F)(F)F.

What is the InChIKey of 11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?

The InChIKey is XCFCJUPRXXDHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c28-27(29,30)39-24-16-18-3-5-21(24)22-7-9-32-26(34-22)33-20-4-6-23(35-10-13-37-14-11-35)19(15-20)17-38-12-2-1-8-31-25(18)36/h3-7,9,15-16H,1-2,8,10-14,17H2,(H,31,36)(H,32,33,34).

What are the key properties of 11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?

11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one has a molecular weight of 543.55 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is sourced from PubChem (CID 166871917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).