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

C24H29F3N6O3 — CID 166476506

IUPAC[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc(N)cc(C(F)(F)F)c3)NCC4)C2)CCOCC1
InChIInChI=1S/C24H29F3N6O3/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)30-20-18-12-32(13-19(18)33-6-5-29-22(33)31-20)21(34)23(35-2)3-7-36-8-4-23/h9-11,14H,3-8,12-13,28H2,1-2H3,(H,29,30,31)/t14-/m1/s1
InChIKeyCWCDMSZHDKCWLP-CQSZACIVSA-N
MW506.53 g/mol
LogP2.61
Rot. Bonds4

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

[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 166476506) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

Compound Name[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
PubChem CID166476506
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC Name[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc(N)cc(C(F)(F)F)c3)NCC4)C2)CCOCC1
InChIInChI=1S/C24H29F3N6O3/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)30-20-18-12-32(13-19(18)33-6-5-29-22(33)31-20)21(34)23(35-2)3-7-36-8-4-23/h9-11,14H,3-8,12-13,28H2,1-2H3,(H,29,30,31)/t14-/m1/s1
InChIKeyCWCDMSZHDKCWLP-CQSZACIVSA-N
XLogP2.61
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
The IUPAC name of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (CID 166476506) is [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone.
What is the SMILES notation for [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
The canonical SMILES for [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc(N)cc(C(F)(F)F)c3)NCC4)C2)CCOCC1.
What is the InChIKey of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
The InChIKey is CWCDMSZHDKCWLP-CQSZACIVSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)30-20-18-12-32(13-19(18)33-6-5-29-22(33)31-20)21(34)23(35-2)3-7-36-8-4-23/h9-11,14H,3-8,12-13,28H2,1-2H3,(H,29,30,31)/t14-/m1/s1.
What are the key properties of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone has a molecular weight of 506.53 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 166476506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).