16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene

C26H27F3N2O — CID 91744162

IUPAC16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene
SMILESFC(F)(F)C1c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3
InChIInChI=1S/C26H27F3N2O/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25/h13-14,21H,1-12H2
InChIKeyINDAAPNTZQJMNP-UHFFFAOYSA-N
MW440.51 g/mol
LogP5.88
Rot. Bonds

About 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene

16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene (PubChem CID 91744162) has the molecular formula C26H27F3N2O and a molecular weight of 440.51 g/mol. Its IUPAC name is 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene.

Molecular Properties

Compound Name16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene
PubChem CID91744162
Molecular FormulaC26H27F3N2O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene
SMILESFC(F)(F)C1c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3
InChIInChI=1S/C26H27F3N2O/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25/h13-14,21H,1-12H2
InChIKeyINDAAPNTZQJMNP-UHFFFAOYSA-N
XLogP5.88
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene with MolForge

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Related Compounds

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Coumarin 480 D dye content 99
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CID 658792
2,3,6,7-Tetrahydro-1,1,7,7-tetramethyl-9-(trifluoromethyl)-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one
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Rhodamine 700
CID 25229602
9-(nonafluorobutyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one
CID 1905602
9-(perfluoroethyl)-2,3,6,7-tetrahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11(5H)-one
CID 1370898
Coumarin 522B
CID 139041114
2,3,6,7,12,13,16,17-Octahydro-1h,5h,11h,15h-diquinolizino[1,9-bc:1',9'-hi]xanthylium perchlorate
CID 11420024
3-Oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene-16-carbonitrile
CID 127751
16-(Trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 9803231
2,3,6,7,12,13,16,17-Octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium
CID 11420025

Frequently Asked Questions

What is the IUPAC name of 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene?
The IUPAC name of 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene (CID 91744162) is 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene.
What is the SMILES notation for 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene?
The canonical SMILES for 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene is FC(F)(F)C1c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3.
What is the InChIKey of 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene?
The InChIKey is INDAAPNTZQJMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25/h13-14,21H,1-12H2.
What are the key properties of 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene?
16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene has a molecular weight of 440.51 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(trifluoromethyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene is sourced from PubChem (CID 91744162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).