1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one

C20H25N3O — CID 142824465

IUPAC1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESCC/C(C)=C/C=C(/C)C1=C(C)N(C2CC2)c2ncccc2C(=O)N1
InChIInChI=1S/C20H25N3O/c1-5-13(2)8-9-14(3)18-15(4)23(16-10-11-16)19-17(20(24)22-18)7-6-12-21-19/h6-9,12,16H,5,10-11H2,1-4H3,(H,22,24)/b13-8+,14-9-
InChIKeyOISPCDNIIYJLHM-MGDWIPCISA-N
MW323.44 g/mol
LogP4.33
Rot. Bonds4

About 1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one

1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142824465) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142824465
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESCC/C(C)=C/C=C(/C)C1=C(C)N(C2CC2)c2ncccc2C(=O)N1
InChIInChI=1S/C20H25N3O/c1-5-13(2)8-9-14(3)18-15(4)23(16-10-11-16)19-17(20(24)22-18)7-6-12-21-19/h6-9,12,16H,5,10-11H2,1-4H3,(H,22,24)/b13-8+,14-9-
InChIKeyOISPCDNIIYJLHM-MGDWIPCISA-N
XLogP4.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate
CID 6474549
2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-6-carbaldehyde
CID 10780123
2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;pentanedioic acid
CID 139196291
2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 67910035
2-cyclopropyl-7-(methylsulfinylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 10758668
2-cyclopropyl-2,4,10,19-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12,14,16,18-octaen-9-one
CID 10804312
2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide
CID 165413748
7-methyl-2-(1,2,2,3,3-pentadeuteriocyclopropyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 45040009
2-cyclopropyl-12-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 118985221
2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135508756
2-cyclopropyl-9-methyl-5-pyrrolidin-1-yl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 23206965
2-ethyl-14-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 67910139

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one (CID 142824465) is 1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one is CC/C(C)=C/C=C(/C)C1=C(C)N(C2CC2)c2ncccc2C(=O)N1.
What is the InChIKey of 1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is OISPCDNIIYJLHM-MGDWIPCISA-N. The full InChI is InChI=1S/C20H25N3O/c1-5-13(2)8-9-14(3)18-15(4)23(16-10-11-16)19-17(20(24)22-18)7-6-12-21-19/h6-9,12,16H,5,10-11H2,1-4H3,(H,22,24)/b13-8+,14-9-.
What are the key properties of 1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one?
1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 323.44 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 142824465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).