3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one

C27H24FN3O5 — CID 155677637

IUPAC3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)c1
InChIInChI=1S/C27H24FN3O5/c1-16(32)25-26(31-9-11-35-12-10-31)21-6-4-19(15-23(21)36-27(25)33)30-24-13-17(7-8-29-24)20-5-3-18(28)14-22(20)34-2/h3-8,13-15H,9-12H2,1-2H3,(H,29,30)
InChIKeyNWFFRMYLKJQAKA-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.79
Rot. Bonds6

About 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677637) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID155677637
Molecular FormulaC27H24FN3O5
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)c1
InChIInChI=1S/C27H24FN3O5/c1-16(32)25-26(31-9-11-35-12-10-31)21-6-4-19(15-23(21)36-27(25)33)30-24-13-17(7-8-29-24)20-5-3-18(28)14-22(20)34-2/h3-8,13-15H,9-12H2,1-2H3,(H,29,30)
InChIKeyNWFFRMYLKJQAKA-UHFFFAOYSA-N
XLogP4.79
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677637) is 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one is COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)c1.
What is the InChIKey of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is NWFFRMYLKJQAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-16(32)25-26(31-9-11-35-12-10-31)21-6-4-19(15-23(21)36-27(25)33)30-24-13-17(7-8-29-24)20-5-3-18(28)14-22(20)34-2/h3-8,13-15H,9-12H2,1-2H3,(H,29,30).
What are the key properties of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 489.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).