2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid

C19H26FN3O4 — CID 122009201

IUPAC2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC2CCCOc3cc(F)ccc32)C1
InChIInChI=1S/C19H26FN3O4/c1-2-23(11-18(24)25)14-9-13(10-14)21-19(26)22-16-4-3-7-27-17-8-12(20)5-6-15(16)17/h5-6,8,13-14,16H,2-4,7,9-11H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyPGSDRZVWUMLWIM-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.28
Rot. Bonds6

About 2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122009201) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122009201
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC2CCCOc3cc(F)ccc32)C1
InChIInChI=1S/C19H26FN3O4/c1-2-23(11-18(24)25)14-9-13(10-14)21-19(26)22-16-4-3-7-27-17-8-12(20)5-6-15(16)17/h5-6,8,13-14,16H,2-4,7,9-11H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyPGSDRZVWUMLWIM-UHFFFAOYSA-N
XLogP2.28
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122009201) is 2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC2CCCOc3cc(F)ccc32)C1.
What is the InChIKey of 2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is PGSDRZVWUMLWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-2-23(11-18(24)25)14-9-13(10-14)21-19(26)22-16-4-3-7-27-17-8-12(20)5-6-15(16)17/h5-6,8,13-14,16H,2-4,7,9-11H2,1H3,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 379.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122009201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).