4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one

C18H25FN2O2 — CID 143841048

IUPAC4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CCN)c2cc1CCCNCCCF
InChIInChI=1S/C18H25FN2O2/c1-13-10-17-16(15(5-7-20)12-18(22)23-17)11-14(13)4-2-8-21-9-3-6-19/h10-12,21H,2-9,20H2,1H3
InChIKeyXTTCASLAHWMYRJ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.48
Rot. Bonds9

About 4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one

4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one (PubChem CID 143841048) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one
PubChem CID143841048
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CCN)c2cc1CCCNCCCF
InChIInChI=1S/C18H25FN2O2/c1-13-10-17-16(15(5-7-20)12-18(22)23-17)11-14(13)4-2-8-21-9-3-6-19/h10-12,21H,2-9,20H2,1H3
InChIKeyXTTCASLAHWMYRJ-UHFFFAOYSA-N
XLogP2.48
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one?
The IUPAC name of 4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one (CID 143841048) is 4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one?
The canonical SMILES for 4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CCN)c2cc1CCCNCCCF.
What is the InChIKey of 4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one?
The InChIKey is XTTCASLAHWMYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-13-10-17-16(15(5-7-20)12-18(22)23-17)11-14(13)4-2-8-21-9-3-6-19/h10-12,21H,2-9,20H2,1H3.
What are the key properties of 4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one?
4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one has a molecular weight of 320.41 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-6-[3-(3-fluoropropylamino)propyl]-7-methylchromen-2-one is sourced from PubChem (CID 143841048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).