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

C22H23N5O3 — CID 123631362

IUPAC7-[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
SMILESCn1nccc1C1=CC2CN(C(=O)C=Cc3cnc4c(c3)COCC(=O)N4)CC2C1
InChIInChI=1S/C22H23N5O3/c1-26-19(4-5-24-26)15-7-16-10-27(11-17(16)8-15)21(29)3-2-14-6-18-12-30-13-20(28)25-22(18)23-9-14/h2-7,9,16-17H,8,10-13H2,1H3,(H,23,25,28)
InChIKeyMQELWSVMPGXXAO-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.86
Rot. Bonds3

About 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

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 (PubChem CID 123631362) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID123631362
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name7-[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
SMILESCn1nccc1C1=CC2CN(C(=O)C=Cc3cnc4c(c3)COCC(=O)N4)CC2C1
InChIInChI=1S/C22H23N5O3/c1-26-19(4-5-24-26)15-7-16-10-27(11-17(16)8-15)21(29)3-2-14-6-18-12-30-13-20(28)25-22(18)23-9-14/h2-7,9,16-17H,8,10-13H2,1H3,(H,23,25,28)
InChIKeyMQELWSVMPGXXAO-UHFFFAOYSA-N
XLogP1.86
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
CID 123589300
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nccc1C1=CC2CN(C(=O)C=Cc3cnc4c(c3)COCC(=O)N4)CC2C1.
What is the InChIKey of 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?
The InChIKey is MQELWSVMPGXXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-26-19(4-5-24-26)15-7-16-10-27(11-17(16)8-15)21(29)3-2-14-6-18-12-30-13-20(28)25-22(18)23-9-14/h2-7,9,16-17H,8,10-13H2,1H3,(H,23,25,28).
What are the key properties of 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?
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 has a molecular weight of 405.46 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123631362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).