7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C22H20N4O3 — CID 123884809

IUPAC7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2cc(C=CC(=O)N3CC4C=C(c5ccncc5)CC4C3)cnc2N1
InChIInChI=1S/C22H20N4O3/c27-20-13-29-19-7-14(10-24-22(19)25-20)1-2-21(28)26-11-17-8-16(9-18(17)12-26)15-3-5-23-6-4-15/h1-8,10,17-18H,9,11-13H2,(H,24,25,27)
InChIKeyYNPAAYMWRIQKJQ-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.38
Rot. Bonds3

About 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 123884809) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID123884809
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2cc(C=CC(=O)N3CC4C=C(c5ccncc5)CC4C3)cnc2N1
InChIInChI=1S/C22H20N4O3/c27-20-13-29-19-7-14(10-24-22(19)25-20)1-2-21(28)26-11-17-8-16(9-18(17)12-26)15-3-5-23-6-4-15/h1-8,10,17-18H,9,11-13H2,(H,24,25,27)
InChIKeyYNPAAYMWRIQKJQ-UHFFFAOYSA-N
XLogP2.38
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Related Compounds

7-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123256089
6-[(E)-3-oxo-3-(5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262323
6-[3-oxo-3-(5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056637
6-[3-[(3aS,6aR)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123634295
7-[3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one
CID 123631362
6-[(E)-3-[(6aR)-5-(furan-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 129015191
6-[(E)-3-[5-(4-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262119
6-[3-[5-(2-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123252630
6-[3-[5-(2-fluorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056696
methane;6-[(E)-3-[5-(2-methylphenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 162246443
methane;6-[(E)-3-(5-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 158460969
2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123694850

Frequently Asked Questions

What is the IUPAC name of 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 123884809) is 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1COc2cc(C=CC(=O)N3CC4C=C(c5ccncc5)CC4C3)cnc2N1.
What is the InChIKey of 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is YNPAAYMWRIQKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-20-13-29-19-7-14(10-24-22(19)25-20)1-2-21(28)26-11-17-8-16(9-18(17)12-26)15-3-5-23-6-4-15/h1-8,10,17-18H,9,11-13H2,(H,24,25,27).
What are the key properties of 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 388.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 123884809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).