6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C23H22FN3O4 — CID 123749456

IUPAC6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCOc1ccc(F)cc1C1=CCCN(C(=O)C=Cc2cnc3c(c2)COC(=O)N3)CC1
InChIInChI=1S/C23H22FN3O4/c1-30-20-6-5-18(24)12-19(20)16-3-2-9-27(10-8-16)21(28)7-4-15-11-17-14-31-23(29)26-22(17)25-13-15/h3-7,11-13H,2,8-10,14H2,1H3,(H,25,26,29)
InChIKeyOOGBYIZROALTFE-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.01
Rot. Bonds4

About 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 123749456) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID123749456
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCOc1ccc(F)cc1C1=CCCN(C(=O)C=Cc2cnc3c(c2)COC(=O)N3)CC1
InChIInChI=1S/C23H22FN3O4/c1-30-20-6-5-18(24)12-19(20)16-3-2-9-27(10-8-16)21(28)7-4-15-11-17-14-31-23(29)26-22(17)25-13-15/h3-7,11-13H,2,8-10,14H2,1H3,(H,25,26,29)
InChIKeyOOGBYIZROALTFE-UHFFFAOYSA-N
XLogP4.01
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one with MolForge

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Related Compounds

7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
CID 72792473
6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262390
6-[(E)-3-[5-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261718
6-[3-[5-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056461
(E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
CID 90225411
4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 73295371
4-acetyl-7-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 123344178
(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one
CID 90225438
6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 154047960
6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 154047957
6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
(E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
CID 160919993

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 123749456) is 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is COc1ccc(F)cc1C1=CCCN(C(=O)C=Cc2cnc3c(c2)COC(=O)N3)CC1.
What is the InChIKey of 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is OOGBYIZROALTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-30-20-6-5-18(24)12-19(20)16-3-2-9-27(10-8-16)21(28)7-4-15-11-17-14-31-23(29)26-22(17)25-13-15/h3-7,11-13H,2,8-10,14H2,1H3,(H,25,26,29).
What are the key properties of 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 423.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 123749456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).