2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

C23H24F3N3O5 — CID 118721522

IUPAC2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
SMILESCC(C)C(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIInChI=1S/C23H24F3N3O5/c1-13(2)22(33)34-15-5-3-4-14(10-15)11-19(30)29-9-8-27-21-16(17(29)12-20(31)32)6-7-18(28-21)23(24,25)26/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,27,28)(H,31,32)/t17-/m1/s1
InChIKeyPIKGHHDFMNGOLR-QGZVFWFLSA-N
MW479.46 g/mol
LogP3.67
Rot. Bonds6

About 2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid (PubChem CID 118721522) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
PubChem CID118721522
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
SMILESCC(C)C(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIInChI=1S/C23H24F3N3O5/c1-13(2)22(33)34-15-5-3-4-14(10-15)11-19(30)29-9-8-27-21-16(17(29)12-20(31)32)6-7-18(28-21)23(24,25)26/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,27,28)(H,31,32)/t17-/m1/s1
InChIKeyPIKGHHDFMNGOLR-QGZVFWFLSA-N
XLogP3.67
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid (CID 118721522) is 2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid is CC(C)C(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1.
What is the InChIKey of 2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The InChIKey is PIKGHHDFMNGOLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c1-13(2)22(33)34-15-5-3-4-14(10-15)11-19(30)29-9-8-27-21-16(17(29)12-20(31)32)6-7-18(28-21)23(24,25)26/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,27,28)(H,31,32)/t17-/m1/s1.
What are the key properties of 2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid has a molecular weight of 479.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4-[2-[3-(2-methylpropanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid is sourced from PubChem (CID 118721522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).