methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate

C19H20F2N6O2 — CID 11495063

IUPACmethyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCn1c(C[C@H](N)Cc3cc(F)ccc3F)nnc1-2
InChIInChI=1S/C19H20F2N6O2/c1-29-19(28)15-10-16-18-24-23-17(26(18)5-2-6-27(16)25-15)9-13(22)8-11-7-12(20)3-4-14(11)21/h3-4,7,10,13H,2,5-6,8-9,22H2,1H3/t13-/m1/s1
InChIKeyPQOKBVRYBXIONU-CYBMUJFWSA-N
MW402.41 g/mol
LogP1.72
Rot. Bonds5

About methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate

methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate (PubChem CID 11495063) has the molecular formula C19H20F2N6O2 and a molecular weight of 402.41 g/mol. Its IUPAC name is methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate
PubChem CID11495063
Molecular FormulaC19H20F2N6O2
Molecular Weight402.41 g/mol
Exact Mass402.16
IUPAC Namemethyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCn1c(C[C@H](N)Cc3cc(F)ccc3F)nnc1-2
InChIInChI=1S/C19H20F2N6O2/c1-29-19(28)15-10-16-18-24-23-17(26(18)5-2-6-27(16)25-15)9-13(22)8-11-7-12(20)3-4-14(11)21/h3-4,7,10,13H,2,5-6,8-9,22H2,1H3/t13-/m1/s1
InChIKeyPQOKBVRYBXIONU-CYBMUJFWSA-N
XLogP1.72
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate?
The IUPAC name of methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate (CID 11495063) is methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate?
The canonical SMILES for methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate is COC(=O)c1cc2n(n1)CCCn1c(C[C@H](N)Cc3cc(F)ccc3F)nnc1-2.
What is the InChIKey of methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate?
The InChIKey is PQOKBVRYBXIONU-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20F2N6O2/c1-29-19(28)15-10-16-18-24-23-17(26(18)5-2-6-27(16)25-15)9-13(22)8-11-7-12(20)3-4-14(11)21/h3-4,7,10,13H,2,5-6,8-9,22H2,1H3/t13-/m1/s1.
What are the key properties of methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate?
methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate is sourced from PubChem (CID 11495063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).