(4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone

C24H27F3N6O5 — CID 166476605

IUPAC(4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)NCC4)C2)CCOCC1
InChIInChI=1S/C24H27F3N6O5/c1-14(15-9-16(24(25,26)27)11-17(10-15)33(35)36)29-20-18-12-31(13-19(18)32-6-5-28-22(32)30-20)21(34)23(37-2)3-7-38-8-4-23/h9-11,14H,3-8,12-13H2,1-2H3,(H,28,29,30)/t14-/m1/s1
InChIKeyRCUKISGXLNGDKC-CQSZACIVSA-N
MW536.51 g/mol
LogP2.94
Rot. Bonds5

About (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone

(4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone (PubChem CID 166476605) has the molecular formula C24H27F3N6O5 and a molecular weight of 536.51 g/mol. Its IUPAC name is (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone.

Molecular Properties

Compound Name(4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
PubChem CID166476605
Molecular FormulaC24H27F3N6O5
Molecular Weight536.51 g/mol
Exact Mass536.20
IUPAC Name(4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)NCC4)C2)CCOCC1
InChIInChI=1S/C24H27F3N6O5/c1-14(15-9-16(24(25,26)27)11-17(10-15)33(35)36)29-20-18-12-31(13-19(18)32-6-5-28-22(32)30-20)21(34)23(37-2)3-7-38-8-4-23/h9-11,14H,3-8,12-13H2,1-2H3,(H,28,29,30)/t14-/m1/s1
InChIKeyRCUKISGXLNGDKC-CQSZACIVSA-N
XLogP2.94
TPSA124.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
The IUPAC name of (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone (CID 166476605) is (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone.
What is the SMILES notation for (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
The canonical SMILES for (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone is COC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)NCC4)C2)CCOCC1.
What is the InChIKey of (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
The InChIKey is RCUKISGXLNGDKC-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27F3N6O5/c1-14(15-9-16(24(25,26)27)11-17(10-15)33(35)36)29-20-18-12-31(13-19(18)32-6-5-28-22(32)30-20)21(34)23(37-2)3-7-38-8-4-23/h9-11,14H,3-8,12-13H2,1-2H3,(H,28,29,30)/t14-/m1/s1.
What are the key properties of (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
(4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone has a molecular weight of 536.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone is sourced from PubChem (CID 166476605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).