[4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite

C16H25FN3O5P — CID 144905037

IUPAC[4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite
SMILESCCNC(=O)C(F)c1cc(NC(=O)CCCCCN)ccc1OP(O)O
InChIInChI=1S/C16H25FN3O5P/c1-2-19-16(22)15(17)12-10-11(7-8-13(12)25-26(23)24)20-14(21)6-4-3-5-9-18/h7-8,10,15,23-24H,2-6,9,18H2,1H3,(H,19,22)(H,20,21)
InChIKeyHTXBSJAHUUYVCL-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.88
Rot. Bonds11

About [4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite

[4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite (PubChem CID 144905037) has the molecular formula C16H25FN3O5P and a molecular weight of 389.36 g/mol. Its IUPAC name is [4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite
PubChem CID144905037
Molecular FormulaC16H25FN3O5P
Molecular Weight389.36 g/mol
Exact Mass389.15
IUPAC Name[4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite
SMILESCCNC(=O)C(F)c1cc(NC(=O)CCCCCN)ccc1OP(O)O
InChIInChI=1S/C16H25FN3O5P/c1-2-19-16(22)15(17)12-10-11(7-8-13(12)25-26(23)24)20-14(21)6-4-3-5-9-18/h7-8,10,15,23-24H,2-6,9,18H2,1H3,(H,19,22)(H,20,21)
InChIKeyHTXBSJAHUUYVCL-UHFFFAOYSA-N
XLogP1.88
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite?
The IUPAC name of [4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite (CID 144905037) is [4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite.
What is the SMILES notation for [4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite?
The canonical SMILES for [4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite is CCNC(=O)C(F)c1cc(NC(=O)CCCCCN)ccc1OP(O)O.
What is the InChIKey of [4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite?
The InChIKey is HTXBSJAHUUYVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN3O5P/c1-2-19-16(22)15(17)12-10-11(7-8-13(12)25-26(23)24)20-14(21)6-4-3-5-9-18/h7-8,10,15,23-24H,2-6,9,18H2,1H3,(H,19,22)(H,20,21).
What are the key properties of [4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite?
[4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite has a molecular weight of 389.36 g/mol, XLogP of 1.88, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite is sourced from PubChem (CID 144905037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).