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

C21H21N5O2S — CID 123589300

IUPAC7-[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
SMILESO=C1CNCc2cc(C=CC(=O)N3CC4C=C(c5nccs5)CC4C3)cnc2N1
InChIInChI=1S/C21H21N5O2S/c27-18-10-22-9-15-5-13(8-24-20(15)25-18)1-2-19(28)26-11-16-6-14(7-17(16)12-26)21-23-3-4-29-21/h1-6,8,16-17,22H,7,9-12H2,(H,24,25,27)
InChIKeyKXCUXKZUQQSUDR-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.15
Rot. Bonds3

About 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

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 (PubChem CID 123589300) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID123589300
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name7-[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
SMILESO=C1CNCc2cc(C=CC(=O)N3CC4C=C(c5nccs5)CC4C3)cnc2N1
InChIInChI=1S/C21H21N5O2S/c27-18-10-22-9-15-5-13(8-24-20(15)25-18)1-2-19(28)26-11-16-6-14(7-17(16)12-26)21-23-3-4-29-21/h1-6,8,16-17,22H,7,9-12H2,(H,24,25,27)
InChIKeyKXCUXKZUQQSUDR-UHFFFAOYSA-N
XLogP2.15
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-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-[(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
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-[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
7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
CID 75201415
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CNCc2cc(C=CC(=O)N3CC4C=C(c5nccs5)CC4C3)cnc2N1.
What is the InChIKey of 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?
The InChIKey is KXCUXKZUQQSUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-18-10-22-9-15-5-13(8-24-20(15)25-18)1-2-19(28)26-11-16-6-14(7-17(16)12-26)21-23-3-4-29-21/h1-6,8,16-17,22H,7,9-12H2,(H,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 407.50 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123589300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).