6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one

C19H18ClN3O3 — CID 90429732

About 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 90429732) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
• PubChem CID: 90429732
• Molecular Formula: C19H18ClN3O3
• Molecular Weight: 371.82 g/mol
• Exact Mass: 371.10
• IUPAC Name: 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
• SMILES: C#CCN1C(=O)COc2ccc(-c3c(Cl)n4n(c3=O)CCCCC4)cc21
• InChI: InChI=1S/C19H18ClN3O3/c1-2-8-21-14-11-13(6-7-15(14)26-12-16(21)24)17-18(20)22-9-4-3-5-10-23(22)19(17)25/h1,6-7,11H,3-5,8-10,12H2
• InChIKey: VJXNKRYFWVQADS-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 56.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.82
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The IUPAC name of 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 90429732) is 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2ccc(-c3c(Cl)n4n(c3=O)CCCCC4)cc21.

What is the InChIKey of 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The InChIKey is VJXNKRYFWVQADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-2-8-21-14-11-13(6-7-15(14)26-12-16(21)24)17-18(20)22-9-4-3-5-10-23(22)19(17)25/h1,6-7,11H,3-5,8-10,12H2.

What are the key properties of 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?

6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 371.82 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).