5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide

C27H21N5O4 — CID 136983734

IUPAC5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide
SMILESC=CC(=O)Nc1ccc2c(c1)CC(=O)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1-2
InChIInChI=1S/C27H21N5O4/c1-2-22(33)29-18-10-13-21-17(14-18)15-23(34)30-27-24(26(28)35)25(31-32(21)27)16-8-11-20(12-9-16)36-19-6-4-3-5-7-19/h2-14H,1,15H2,(H2,28,35)(H,29,33)(H,30,34)
InChIKeyOHIWAANGZLYLDX-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.05
Rot. Bonds6

About 5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide

5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide (PubChem CID 136983734) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide
PubChem CID136983734
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Name5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide
SMILESC=CC(=O)Nc1ccc2c(c1)CC(=O)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1-2
InChIInChI=1S/C27H21N5O4/c1-2-22(33)29-18-10-13-21-17(14-18)15-23(34)30-27-24(26(28)35)25(31-32(21)27)16-8-11-20(12-9-16)36-19-6-4-3-5-7-19/h2-14H,1,15H2,(H2,28,35)(H,29,33)(H,30,34)
InChIKeyOHIWAANGZLYLDX-UHFFFAOYSA-N
XLogP4.05
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide?
The IUPAC name of 5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide (CID 136983734) is 5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide.
What is the SMILES notation for 5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide?
The canonical SMILES for 5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide is C=CC(=O)Nc1ccc2c(c1)CC(=O)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1-2.
What is the InChIKey of 5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide?
The InChIKey is OHIWAANGZLYLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O4/c1-2-22(33)29-18-10-13-21-17(14-18)15-23(34)30-27-24(26(28)35)25(31-32(21)27)16-8-11-20(12-9-16)36-19-6-4-3-5-7-19/h2-14H,1,15H2,(H2,28,35)(H,29,33)(H,30,34).
What are the key properties of 5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide?
5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,6-dihydropyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide is sourced from PubChem (CID 136983734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).