4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one

C20H20F3N5O2 — CID 137225025

IUPAC4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one
SMILESCc1cc(=O)[nH]c2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIInChI=1S/C20H20F3N5O2/c1-9-2-18(29)25-20-12-6-27(7-17(12)26-28(9)20)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19H,3,6-8,24H2,1H3,(H,25,29)/t10-,16+,19-/m1/s1
InChIKeyKVJVRMPBHYYUQT-ULMSCDGUSA-N
MW419.41 g/mol
LogP1.92
Rot. Bonds2

About 4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one

4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one (PubChem CID 137225025) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one.

Molecular Properties

Compound Name4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one
PubChem CID137225025
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one
SMILESCc1cc(=O)[nH]c2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIInChI=1S/C20H20F3N5O2/c1-9-2-18(29)25-20-12-6-27(7-17(12)26-28(9)20)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19H,3,6-8,24H2,1H3,(H,25,29)/t10-,16+,19-/m1/s1
InChIKeyKVJVRMPBHYYUQT-ULMSCDGUSA-N
XLogP1.92
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one 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-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one?
The IUPAC name of 4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one (CID 137225025) is 4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one.
What is the SMILES notation for 4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one?
The canonical SMILES for 4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one is Cc1cc(=O)[nH]c2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3.
What is the InChIKey of 4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one?
The InChIKey is KVJVRMPBHYYUQT-ULMSCDGUSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-9-2-18(29)25-20-12-6-27(7-17(12)26-28(9)20)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19H,3,6-8,24H2,1H3,(H,25,29)/t10-,16+,19-/m1/s1.
What are the key properties of 4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one?
4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one has a molecular weight of 419.41 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one is sourced from PubChem (CID 137225025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).