1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone

C19H27N3O — CID 137203672

IUPAC1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone
SMILESC=C/C=C(\C=C/C)[C@H]1CC(C)(C)Cn2nc(C)c(C(C)=O)c2N1
InChIInChI=1S/C19H27N3O/c1-7-9-15(10-8-2)16-11-19(5,6)12-22-18(20-16)17(14(4)23)13(3)21-22/h7-10,16,20H,1,11-12H2,2-6H3/b10-8-,15-9+/t16-/m1/s1
InChIKeyIBCQOSZWWFYLMG-GKWCNAIASA-N
MW313.45 g/mol
LogP4.29
Rot. Bonds4

About 1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone

1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone (PubChem CID 137203672) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone
PubChem CID137203672
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone
SMILESC=C/C=C(\C=C/C)[C@H]1CC(C)(C)Cn2nc(C)c(C(C)=O)c2N1
InChIInChI=1S/C19H27N3O/c1-7-9-15(10-8-2)16-11-19(5,6)12-22-18(20-16)17(14(4)23)13(3)21-22/h7-10,16,20H,1,11-12H2,2-6H3/b10-8-,15-9+/t16-/m1/s1
InChIKeyIBCQOSZWWFYLMG-GKWCNAIASA-N
XLogP4.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone?
The IUPAC name of 1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone (CID 137203672) is 1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone.
What is the SMILES notation for 1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone?
The canonical SMILES for 1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone is C=C/C=C(\C=C/C)[C@H]1CC(C)(C)Cn2nc(C)c(C(C)=O)c2N1.
What is the InChIKey of 1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone?
The InChIKey is IBCQOSZWWFYLMG-GKWCNAIASA-N. The full InChI is InChI=1S/C19H27N3O/c1-7-9-15(10-8-2)16-11-19(5,6)12-22-18(20-16)17(14(4)23)13(3)21-22/h7-10,16,20H,1,11-12H2,2-6H3/b10-8-,15-9+/t16-/m1/s1.
What are the key properties of 1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone?
1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone has a molecular weight of 313.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone is sourced from PubChem (CID 137203672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).