ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol

C27H38F3N3O4 — CID 177046551

IUPACethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol
SMILESCCCCCC(CC)Nc1nnc2c(c1CO)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C24H32F3N3O2.C3H6O2/c1-3-5-6-8-18(4-2)28-23-21(14-31)20-9-7-12-32-15-16-13-17(24(25,26)27)10-11-19(16)22(20)29-30-23;1-2-5-3-4/h10-11,13,18,31H,3-9,12,14-15H2,1-2H3,(H,28,30);3H,2H2,1H3
InChIKeyOABKCYMRPRJLHF-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.07
Rot. Bonds10

About ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol

ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol (PubChem CID 177046551) has the molecular formula C27H38F3N3O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol.

Molecular Properties

Compound Nameethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol
PubChem CID177046551
Molecular FormulaC27H38F3N3O4
Molecular Weight525.61 g/mol
Exact Mass525.28
IUPAC Nameethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol
SMILESCCCCCC(CC)Nc1nnc2c(c1CO)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C24H32F3N3O2.C3H6O2/c1-3-5-6-8-18(4-2)28-23-21(14-31)20-9-7-12-32-15-16-13-17(24(25,26)27)10-11-19(16)22(20)29-30-23;1-2-5-3-4/h10-11,13,18,31H,3-9,12,14-15H2,1-2H3,(H,28,30);3H,2H2,1H3
InChIKeyOABKCYMRPRJLHF-UHFFFAOYSA-N
XLogP6.07
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol?
The IUPAC name of ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol (CID 177046551) is ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol.
What is the SMILES notation for ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol?
The canonical SMILES for ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol is CCCCCC(CC)Nc1nnc2c(c1CO)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.
What is the InChIKey of ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol?
The InChIKey is OABKCYMRPRJLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2.C3H6O2/c1-3-5-6-8-18(4-2)28-23-21(14-31)20-9-7-12-32-15-16-13-17(24(25,26)27)10-11-19(16)22(20)29-30-23;1-2-5-3-4/h10-11,13,18,31H,3-9,12,14-15H2,1-2H3,(H,28,30);3H,2H2,1H3.
What are the key properties of ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol?
ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol has a molecular weight of 525.61 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;[5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol is sourced from PubChem (CID 177046551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).