4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one

C22H23ClFN3O4 — CID 59051767

IUPAC4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one
SMILESCn1c(=O)oc2ccc(OCCCN3CCOCC3)cc2/c1=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H23ClFN3O4/c1-26-21(25-15-3-5-19(24)18(23)13-15)17-14-16(4-6-20(17)31-22(26)28)30-10-2-7-27-8-11-29-12-9-27/h3-6,13-14H,2,7-12H2,1H3/b25-21-
InChIKeyKJVVZFRMWLUHML-DAFNUICNSA-N
MW447.89 g/mol
LogP3.26
Rot. Bonds6

About 4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one

4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one (PubChem CID 59051767) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one
PubChem CID59051767
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one
SMILESCn1c(=O)oc2ccc(OCCCN3CCOCC3)cc2/c1=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H23ClFN3O4/c1-26-21(25-15-3-5-19(24)18(23)13-15)17-14-16(4-6-20(17)31-22(26)28)30-10-2-7-27-8-11-29-12-9-27/h3-6,13-14H,2,7-12H2,1H3/b25-21-
InChIKeyKJVVZFRMWLUHML-DAFNUICNSA-N
XLogP3.26
TPSA69.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 67195246
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CID 10457581
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CID 174472331
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CID 2053845
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CID 140666375
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CID 57439571
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CID 23218361
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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one (CID 59051767) is 4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one is Cn1c(=O)oc2ccc(OCCCN3CCOCC3)cc2/c1=N/c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one?
The InChIKey is KJVVZFRMWLUHML-DAFNUICNSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c1-26-21(25-15-3-5-19(24)18(23)13-15)17-14-16(4-6-20(17)31-22(26)28)30-10-2-7-27-8-11-29-12-9-27/h3-6,13-14H,2,7-12H2,1H3/b25-21-.
What are the key properties of 4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one?
4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one has a molecular weight of 447.89 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one is sourced from PubChem (CID 59051767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).