3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one

C27H23ClFN3O5 — CID 175080333

IUPAC3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one
SMILESCOc1cc(F)ccc1-c1cc(Nc2ccc3c(C4CNCCO4)c(C(C)=O)c(=O)oc3c2)ncc1Cl
InChIInChI=1S/C27H23ClFN3O5/c1-14(33)25-26(23-13-30-7-8-36-23)18-6-4-16(10-22(18)37-27(25)34)32-24-11-19(20(28)12-31-24)17-5-3-15(29)9-21(17)35-2/h3-6,9-12,23,30H,7-8,13H2,1-2H3,(H,31,32)
InChIKeyHPPFXGWGYVRELD-UHFFFAOYSA-N
MW523.95 g/mol
LogP5.26
Rot. Bonds6

About 3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one

3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one (PubChem CID 175080333) has the molecular formula C27H23ClFN3O5 and a molecular weight of 523.95 g/mol. Its IUPAC name is 3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one
PubChem CID175080333
Molecular FormulaC27H23ClFN3O5
Molecular Weight523.95 g/mol
Exact Mass523.13
IUPAC Name3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one
SMILESCOc1cc(F)ccc1-c1cc(Nc2ccc3c(C4CNCCO4)c(C(C)=O)c(=O)oc3c2)ncc1Cl
InChIInChI=1S/C27H23ClFN3O5/c1-14(33)25-26(23-13-30-7-8-36-23)18-6-4-16(10-22(18)37-27(25)34)32-24-11-19(20(28)12-31-24)17-5-3-15(29)9-21(17)35-2/h3-6,9-12,23,30H,7-8,13H2,1-2H3,(H,31,32)
InChIKeyHPPFXGWGYVRELD-UHFFFAOYSA-N
XLogP5.26
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.95
LogP ≤ 55.26
H-Bond Donors ≤ 52
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-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one (CID 175080333) is 3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one is COc1cc(F)ccc1-c1cc(Nc2ccc3c(C4CNCCO4)c(C(C)=O)c(=O)oc3c2)ncc1Cl.
What is the InChIKey of 3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one?
The InChIKey is HPPFXGWGYVRELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O5/c1-14(33)25-26(23-13-30-7-8-36-23)18-6-4-16(10-22(18)37-27(25)34)32-24-11-19(20(28)12-31-24)17-5-3-15(29)9-21(17)35-2/h3-6,9-12,23,30H,7-8,13H2,1-2H3,(H,31,32).
What are the key properties of 3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one?
3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one has a molecular weight of 523.95 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-2-ylchromen-2-one is sourced from PubChem (CID 175080333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).