18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene

C31H32F3N5O4 — CID 175883563

IUPAC18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene
SMILESO=[N+]([O-])c1cc(C2=CCCCC2)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCC=CCC1CCCN21
InChIInChI=1S/C31H32F3N5O4/c32-31(33,34)30(42-20-21-11-4-1-5-12-21)17-9-3-8-15-23-16-10-18-38(23)27-24(22-13-6-2-7-14-22)19-25(39(40)41)26(35-27)28-36-37-29(30)43-28/h1,3-5,8,11-13,19,23H,2,6-7,9-10,14-18,20H2
InChIKeyJXGMYJUITWRFJL-UHFFFAOYSA-N
MW595.62 g/mol
LogP7.68
Rot. Bonds5

About 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene

18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene (PubChem CID 175883563) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene.

Molecular Properties

Compound Name18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene
PubChem CID175883563
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC Name18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene
SMILESO=[N+]([O-])c1cc(C2=CCCCC2)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCC=CCC1CCCN21
InChIInChI=1S/C31H32F3N5O4/c32-31(33,34)30(42-20-21-11-4-1-5-12-21)17-9-3-8-15-23-16-10-18-38(23)27-24(22-13-6-2-7-14-22)19-25(39(40)41)26(35-27)28-36-37-29(30)43-28/h1,3-5,8,11-13,19,23H,2,6-7,9-10,14-18,20H2
InChIKeyJXGMYJUITWRFJL-UHFFFAOYSA-N
XLogP7.68
TPSA107.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene?
The IUPAC name of 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene (CID 175883563) is 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene.
What is the SMILES notation for 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene?
The canonical SMILES for 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene is O=[N+]([O-])c1cc(C2=CCCCC2)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCC=CCC1CCCN21.
What is the InChIKey of 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene?
The InChIKey is JXGMYJUITWRFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c32-31(33,34)30(42-20-21-11-4-1-5-12-21)17-9-3-8-15-23-16-10-18-38(23)27-24(22-13-6-2-7-14-22)19-25(39(40)41)26(35-27)28-36-37-29(30)43-28/h1,3-5,8,11-13,19,23H,2,6-7,9-10,14-18,20H2.
What are the key properties of 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene?
18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene has a molecular weight of 595.62 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene is sourced from PubChem (CID 175883563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).